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

• ChemBase编号: 755828
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC(OC)(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: COC(CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)(C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-19(2,26-4)11-22-18(25)12-9-15-17(21-10-12)24(3)16(23-15)13-7-5-6-8-14(13)20/h5-10H,11H2,1-4H3,(H,22,25)
• InChIKey: XHXIASIFRUKIGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.378732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9862194
• LogD (pH = 7.4): 2.9862764
• Log P: 2.986277
• 摩尔折射率: 111.6429 cm^3
• 极化性: 39.73426 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.46
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5