N-[2-methyl-4-(6-methyl-9H-purin-9-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 388496
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cc(c(NC(=O)c2cnccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1cccnc1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C19H16N6O/c1-12-8-15(25-11-23-17-13(2)21-10-22-18(17)25)5-6-16(12)24-19(26)14-4-3-7-20-9-14/h3-11H,1-2H3,(H,24,26)
• InChIKey: MPYHZMCOHMHWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-4-(6-methyl-9H-purin-9-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-methyl-4-(6-methylpurin-9-yl)phenyl]pyridine-3-carboxamide
• 别名: N-[2-methyl-4-(6-methyl-9H-purin-9-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.41522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0783236
• LogD (pH = 7.4): 2.103762
• Log P: 2.104094
• 摩尔折射率: 109.5883 cm^3
• 极化性: 37.71258 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3