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

• ChemBase编号: 445338
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCO)CCO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)CCO
• InChI: InChI=1S/C18H19ClN4O3/c1-22-16(13-4-2-3-5-14(13)19)21-15-10-12(11-20-17(15)22)18(26)23(6-8-24)7-9-25/h2-5,10-11,24-25H,6-9H2,1H3
• InChIKey: GHQSHVUHVJIBGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1795154
• LogD (pH = 7.4): 1.1795723
• Log P: 1.179573
• 摩尔折射率: 109.0237 cm^3
• 极化性: 38.46214 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.24
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6