2-amino-3-ethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 665247
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc(no1)c1cnccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N8O2/c1-2-26-16-13(23-18(26)19)8-12(10-22-16)17(27)21-7-5-14-24-15(25-28-14)11-4-3-6-20-9-11/h3-4,6,8-10H,2,5,7H2,1H3,(H2,19,23)(H,21,27)
• InChIKey: KQXCUKRIVWYRSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367487
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9089888
• LogD (pH = 7.4): 0.9500249
• Log P: 0.9505692
• 摩尔折射率: 113.0676 cm^3
• 极化性: 38.46939 Å^3
• 极化表面积: 137.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.47
• 极化表面积: 137.64 Å^2
• 可自由旋转的化学键: 6