2-(2-chlorophenyl)-3-methyl-N-[3-(propan-2-yloxy)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 706515
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCOC(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC(OCCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C20H23ClN4O2/c1-13(2)27-10-6-9-22-20(26)14-11-17-19(23-12-14)25(3)18(24-17)15-7-4-5-8-16(15)21/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,22,26)
• InChIKey: VPJSBXVEXPARBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1224103
• LogD (pH = 7.4): 3.1224675
• Log P: 3.1224682
• 摩尔折射率: 116.6187 cm^3
• 极化性: 41.574284 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.01
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7