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(4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
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ChemBase ID:
460261
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Molecular Formular:
C19H29N5O2
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Molecular Mass:
359.46586
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Monoisotopic Mass:
359.23212519
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SMILES and InChIs
SMILES:
C(=O)(N1C[C@H]2[C@@](CC1)(CCN(c1ncccn1)C2)O)NC1CCCCC1
Canonical SMILES:
O=C(N1CC[C@@]2([C@H](C1)CN(CC2)c1ncccn1)O)NC1CCCCC1
InChI:
InChI=1S/C19H29N5O2/c25-18(22-16-5-2-1-3-6-16)24-12-8-19(26)7-11-23(13-15(19)14-24)17-20-9-4-10-21-17/h4,9-10,15-16,26H,1-3,5-8,11-14H2,(H,22,25)/t15-,19-/m0/s1
InChIKey:
JNCQWDCBRVGIGL-KXBFYZLASA-N
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Cite this record
CBID:460261 http://www.chembase.cn/molecule-460261.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
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IUPAC Traditional name
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(4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrimidin-2-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
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Synonyms
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(4aS*,8aS*)-N-cyclohexyl-4a-hydroxy-7-pyrimidin-2-yloctahydro-2,7-naphthyridine-2(1H)-carboxamide
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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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14.272836
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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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0.89336807
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LogD (pH = 7.4)
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0.8955663
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Log P
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0.8955945
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Molar Refractivity
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100.1771 cm3
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Polarizability
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38.104008 Å3
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Polar Surface Area
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81.59 Å2
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Rotatable Bonds
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2
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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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2.53
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LOG S
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-3.98
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Polar Surface Area
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81.59 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent