2-amino-3-ethyl-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 784315
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1c(OC(C)C)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccccc1OC(C)C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-18-16(24-20(25)21)11-15(12-23-18)19(26)22-10-9-14-7-5-6-8-17(14)27-13(2)3/h5-8,11-13H,4,9-10H2,1-3H3,(H2,21,24)(H,22,26)
• InChIKey: CWCRRBQVWJRLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(2-isopropoxyphenyl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(2-isopropoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.369341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5126023
• LogD (pH = 7.4): 2.5477948
• Log P: 2.548264
• 摩尔折射率: 105.5565 cm^3
• 极化性: 40.13818 Å^3
• 极化表面积: 95.06 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -4.69
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7