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

• ChemBase编号: 653282
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCN(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C18H20ClN5O/c1-23(2)9-8-20-18(25)12-10-15-17(21-11-12)24(3)16(22-15)13-6-4-5-7-14(13)19/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)
• InChIKey: CXTWCNSLHHLHMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5330909
• LogD (pH = 7.4): 1.2155426
• Log P: 2.3547454
• 摩尔折射率: 109.5615 cm^3
• 极化性: 38.723637 Å^3
• 极化表面积: 63.05 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: 1.82
• LOG S: -3.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5