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2-amino-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
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ChemBase ID:
470735
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Molecular Formular:
C17H28N6O2
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Molecular Mass:
348.44322
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Monoisotopic Mass:
348.22737417
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SMILES and InChIs
SMILES:
n1c(cc(=O)[nH]c1N)N1CCN(C(=O)C2CN(C(C)C)CCC2)CC1
Canonical SMILES:
O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1cc(=O)[nH]c(n1)N
InChI:
InChI=1S/C17H28N6O2/c1-12(2)23-5-3-4-13(11-23)16(25)22-8-6-21(7-9-22)14-10-15(24)20-17(18)19-14/h10,12-13H,3-9,11H2,1-2H3,(H3,18,19,20,24)
InChIKey:
NATDHKTXMLSKLV-UHFFFAOYSA-N
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Cite this record
CBID:470735 http://www.chembase.cn/molecule-470735.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
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IUPAC Traditional name
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2-amino-6-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]-3H-pyrimidin-4-one
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Synonyms
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2-amino-6-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}-4(3H)-pyrimidinone
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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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8.9422865
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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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-3.442051
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LogD (pH = 7.4)
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-2.101143
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Log P
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-0.8446938
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Molar Refractivity
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106.2148 cm3
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Polarizability
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36.588894 Å3
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Polar Surface Area
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94.27 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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4
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H Donor
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2
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Log P
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0.42
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LOG S
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-2.1
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Polar Surface Area
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98.56 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