2-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine

• ChemBase编号: 792150
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1nc(ccc1)C)C2
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-13-6-5-9-16(20-13)19(24)23-11-10-15-17(12-23)22-18(21-15)14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H,21,22)
• InChIKey: ODXPBFHDMVTLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
• 别名: 5-[(6-methylpyridin-2-yl)carbonyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7785211
• LogD (pH = 7.4): 2.0101964
• Log P: 2.0142198
• 摩尔折射率: 102.4367 cm^3
• 极化性: 35.499916 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2