2-amino-N-[2-(2,3-dimethoxyphenyl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 850810
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1c(c(OC)ccc1)OC)c2)N)CC
• Canonical SMILES: COc1c(CCNC(=O)c2cnc3c(c2)nc(n3CC)N)cccc1OC
• InChI: InChI=1S/C19H23N5O3/c1-4-24-17-14(23-19(24)20)10-13(11-22-17)18(25)21-9-8-12-6-5-7-15(26-2)16(12)27-3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,20,23)(H,21,25)
• InChIKey: XUQRPFMEUVWBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2,3-dimethoxyphenyl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[2-(2,3-dimethoxyphenyl)ethyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[2-(2,3-dimethoxyphenyl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.36934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.581548
• LogD (pH = 7.4): 1.6167406
• Log P: 1.6172098
• 摩尔折射率: 102.8523 cm^3
• 极化性: 38.987846 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -3.55
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7