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

• ChemBase编号: 693573
• 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(CO)(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCC(CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)(C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-19(2,11-25)10-22-18(26)12-8-15-17(21-9-12)24(3)16(23-15)13-6-4-5-7-14(13)20/h4-9,25H,10-11H2,1-3H3,(H,22,26)
• InChIKey: PLADCLGGTYXNJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.326984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.677576
• LogD (pH = 7.4): 2.677633
• Log P: 2.6776338
• 摩尔折射率: 111.4594 cm^3
• 极化性: 39.662262 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 2.04
• LOG S: -4.28
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5