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N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
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ChemBase ID:
370586
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Molecular Formular:
C18H29N5O3
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Molecular Mass:
363.45456
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Monoisotopic Mass:
363.22703981
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SMILES and InChIs
SMILES:
c1(=O)n(c(=O)cc(n1C)C(=O)N[C@@H]1[C@H](NC2CCN(CC2)CC)CC1)C
Canonical SMILES:
CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1cc(=O)n(c(=O)n1C)C
InChI:
InChI=1S/C18H29N5O3/c1-4-23-9-7-12(8-10-23)19-13-5-6-14(13)20-17(25)15-11-16(24)22(3)18(26)21(15)2/h11-14,19H,4-10H2,1-3H3,(H,20,25)/t13-,14+/m1/s1
InChIKey:
SEAUKPVUEYRSAE-KGLIPLIRSA-N
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Cite this record
CBID:370586 http://www.chembase.cn/molecule-370586.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
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IUPAC Traditional name
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N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
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Synonyms
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N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.208272
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-6.0270414
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LogD (pH = 7.4)
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-3.6360662
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Log P
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-0.81903666
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Molar Refractivity
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99.5924 cm3
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Polarizability
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38.167683 Å3
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Polar Surface Area
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84.99 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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-0.01
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LOG S
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-3.15
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Polar Surface Area
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88.37 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent