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1-(2-{methyl[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-one
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ChemBase ID:
370228
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Molecular Formular:
C20H26N6O
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Molecular Mass:
366.46004
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Monoisotopic Mass:
366.21680948
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SMILES and InChIs
SMILES:
n1c(c2c(nc1c1ccncc1)CNCC2)N(CCN1C(=O)CCCC1)C
Canonical SMILES:
O=C1CCCCN1CCN(c1nc(nc2c1CCNC2)c1ccncc1)C
InChI:
InChI=1S/C20H26N6O/c1-25(12-13-26-11-3-2-4-18(26)27)20-16-7-10-22-14-17(16)23-19(24-20)15-5-8-21-9-6-15/h5-6,8-9,22H,2-4,7,10-14H2,1H3
InChIKey:
VIDADPGVEAPGGU-UHFFFAOYSA-N
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Cite this record
CBID:370228 http://www.chembase.cn/molecule-370228.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-{methyl[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-one
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IUPAC Traditional name
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1-(2-{methyl[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-one
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Synonyms
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1-{2-[methyl(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}piperidin-2-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)
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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-0.9288854
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LogD (pH = 7.4)
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0.8290787
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Log P
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1.6233313
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Molar Refractivity
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116.5406 cm3
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Polarizability
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40.505283 Å3
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Polar Surface Area
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74.25 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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1
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Log P
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0.3
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LOG S
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-3.44
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Polar Surface Area
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74.25 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