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9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
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ChemBase ID:
340042
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Molecular Formular:
C16H24N6O2
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Molecular Mass:
332.40076
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Monoisotopic Mass:
332.19607404
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SMILES and InChIs
SMILES:
C12(C(=O)NCCN1C)CCN(C(=O)c1cnc(nc1)NCC)CC2
Canonical SMILES:
CCNc1ncc(cn1)C(=O)N1CCC2(CC1)N(C)CCNC2=O
InChI:
InChI=1S/C16H24N6O2/c1-3-17-15-19-10-12(11-20-15)13(23)22-7-4-16(5-8-22)14(24)18-6-9-21(16)2/h10-11H,3-9H2,1-2H3,(H,18,24)(H,17,19,20)
InChIKey:
WQOGNWHDRVUKNH-UHFFFAOYSA-N
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Cite this record
CBID:340042 http://www.chembase.cn/molecule-340042.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
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IUPAC Traditional name
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9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
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Synonyms
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9-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
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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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13.42477
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-2.3932934
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LogD (pH = 7.4)
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-1.245344
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Log P
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-1.1657549
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Molar Refractivity
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92.8079 cm3
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Polarizability
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34.0991 Å3
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Polar Surface Area
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90.46 Å2
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Rotatable Bonds
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3
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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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-1.94
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LOG S
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-1.28
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Polar Surface Area
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90.46 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent