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

• ChemBase编号: 768650
• 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)NCCCc1ccc(cc1)OCC)c2)N)CC
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C20H25N5O2/c1-3-25-18-17(24-20(25)21)12-15(13-23-18)19(26)22-11-5-6-14-7-9-16(10-8-14)27-4-2/h7-10,12-13H,3-6,11H2,1-2H3,(H2,21,24)(H,22,26)
• InChIKey: UEJNMZTZOMWLAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5405955
• LogD (pH = 7.4): 2.5757885
• Log P: 2.5762577
• 摩尔折射率: 105.7387 cm^3
• 极化性: 40.13836 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.75
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 8