N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 601289
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: n1c(n(c2c1cc(CNC(=O)c1c(nc(nc1)c1cnccc1)O)cc2)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H18N6O2/c1-12-24-16-8-13(5-6-17(16)26(12)2)9-23-19(27)15-11-22-18(25-20(15)28)14-4-3-7-21-10-14/h3-8,10-11H,9H2,1-2H3,(H,23,27)(H,22,25,28)
• InChIKey: STZUBOCBYXSORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.747038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9977965
• LogD (pH = 7.4): 2.647834
• Log P: 2.6703944
• Molar Refractivity: 115.1065 cm^3
• Polarizability: 40.63471 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.08
• LOG S: -3.71
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4