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

• ChemBase编号: 845899
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1oc(cc1)C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C21H19ClN4O2/c1-13-8-9-15(28-13)12-25(2)21(27)14-10-18-20(23-11-14)26(3)19(24-18)16-6-4-5-7-17(16)22/h4-11H,12H2,1-3H3
• InChIKey: ICPQZOVQRSUMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5440004
• LogD (pH = 7.4): 3.5440574
• Log P: 3.544058
• 摩尔折射率: 118.5923 cm^3
• 极化性: 41.73879 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.09
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4