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2-[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile
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ChemBase ID:
470619
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Molecular Formular:
C17H24N6O
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Molecular Mass:
328.41206
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Monoisotopic Mass:
328.20115942
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SMILES and InChIs
SMILES:
n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)ncc(c1N)C#N
Canonical SMILES:
CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(c(n1)N)C#N
InChI:
InChI=1S/C17H24N6O/c1-2-3-7-23-14-6-8-22(11-12(14)4-5-15(23)24)17-20-10-13(9-18)16(19)21-17/h10,12,14H,2-8,11H2,1H3,(H2,19,20,21)/t12-,14+/m0/s1
InChIKey:
MRPVPVMVKCFOQZ-GXTWGEPZSA-N
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Cite this record
CBID:470619 http://www.chembase.cn/molecule-470619.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile
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IUPAC Traditional name
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2-[(4aS,8aR)-1-butyl-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-4-aminopyrimidine-5-carbonitrile
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Synonyms
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4-amino-2-[(4aS*,8aR*)-1-butyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]pyrimidine-5-carbonitrile
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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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18.596245
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.3039107
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LogD (pH = 7.4)
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1.3073138
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Log P
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1.3073574
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Molar Refractivity
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94.0684 cm3
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Polarizability
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34.522152 Å3
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Polar Surface Area
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99.14 Å2
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Rotatable Bonds
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4
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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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1
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Log P
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3.91
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LOG S
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-5.2
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Polar Surface Area
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99.14 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent