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N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
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ChemBase ID:
320486
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Molecular Formular:
C19H19N5O2
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Molecular Mass:
349.38646
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Monoisotopic Mass:
349.15387487
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]cnc1)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
Canonical SMILES:
CN(c1ncccc1CNC(=O)c1cnc[nH]c1=O)Cc1ccccc1
InChI:
InChI=1S/C19H19N5O2/c1-24(12-14-6-3-2-4-7-14)17-15(8-5-9-21-17)10-22-18(25)16-11-20-13-23-19(16)26/h2-9,11,13H,10,12H2,1H3,(H,22,25)(H,20,23,26)
InChIKey:
OWTVFHOORJFGQF-UHFFFAOYSA-N
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Cite this record
CBID:320486 http://www.chembase.cn/molecule-320486.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
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IUPAC Traditional name
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N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-oxo-3H-pyrimidine-5-carboxamide
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Synonyms
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N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-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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9.154832
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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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0.6913432
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LogD (pH = 7.4)
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1.3495822
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Log P
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1.3799691
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Molar Refractivity
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99.4628 cm3
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Polarizability
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37.068886 Å3
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Polar Surface Area
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86.69 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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4
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H Donor
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2
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Log P
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0.47
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LOG S
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-2.15
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Polar Surface Area
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90.98 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