2-amino-3-ethyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 822477
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCn1ccc3c1cccc3)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H22N6O/c1-3-26-18-16(23-20(26)21)12-15(13-22-18)19(27)24(2)10-11-25-9-8-14-6-4-5-7-17(14)25/h4-9,12-13H,3,10-11H2,1-2H3,(H2,21,23)
• InChIKey: NBOUDLMLJDNEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(indol-1-yl)ethyl]-N-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2316425
• LogD (pH = 7.4): 2.2667847
• Log P: 2.2672532
• 摩尔折射率: 105.5272 cm^3
• 极化性: 40.989605 Å^3
• 极化表面积: 81.97 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.56
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 5