2-(2-chlorophenyl)-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 385953
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1ncc(nc1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H17ClN6O/c1-12-8-23-14(10-22-12)11-25-20(28)13-7-17-19(24-9-13)27(2)18(26-17)15-5-3-4-6-16(15)21/h3-10H,11H2,1-2H3,(H,25,28)
• InChIKey: GKIGEUXUFYNZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.21131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8379984
• LogD (pH = 7.4): 1.8380703
• Log P: 1.8380713
• 摩尔折射率: 115.9105 cm^3
• 极化性: 41.241535 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.26
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4