5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 695238
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H16N6O/c24-16(23-7-6-14-15(10-23)21-11-20-14)12-8-18-17(19-9-12)22-13-4-2-1-3-5-13/h1-5,8-9,11H,6-7,10H2,(H,20,21)(H,18,19,22)
• InChIKey: QJNGQCKONQBJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-phenylpyrimidin-2-amine
• 别名: N-phenyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.288269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35391966
• LogD (pH = 7.4): 0.86843854
• Log P: 0.8851028
• 摩尔折射率: 90.369 cm^3
• 极化性: 33.31898 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.55
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3