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N-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide
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ChemBase ID:
370113
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Molecular Formular:
C19H18N8O
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Molecular Mass:
374.39922
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Monoisotopic Mass:
374.16035724
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SMILES and InChIs
SMILES:
c12nc(nc(c1cnn2C)NCCNC(=O)c1cnccc1)c1ccncc1
Canonical SMILES:
O=C(c1cccnc1)NCCNc1nc(nc2c1cnn2C)c1ccncc1
InChI:
InChI=1S/C19H18N8O/c1-27-18-15(12-24-27)17(25-16(26-18)13-4-7-20-8-5-13)22-9-10-23-19(28)14-3-2-6-21-11-14/h2-8,11-12H,9-10H2,1H3,(H,23,28)(H,22,25,26)
InChIKey:
PARGSZSOTKEHGQ-UHFFFAOYSA-N
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Cite this record
CBID:370113 http://www.chembase.cn/molecule-370113.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide
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IUPAC Traditional name
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N-(2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)pyridine-3-carboxamide
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Synonyms
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N-{2-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}nicotinamide
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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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13.829848
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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0.70618576
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LogD (pH = 7.4)
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0.71333575
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Log P
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0.7134276
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Molar Refractivity
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127.5747 cm3
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Polarizability
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39.685127 Å3
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Polar Surface Area
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110.51 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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Log P
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-0.29
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LOG S
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-2.46
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Polar Surface Area
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110.51 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent