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

• ChemBase编号: 543180
• 分子式: C14H17N7O3
• 平均质量: 331.32988
• 单一同位素质量: 331.13928744
• SMILES: n1(c(nc2c1ncc(C(=O)NCCOc1nonc1C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C14H17N7O3/c1-3-21-11-10(18-14(21)15)6-9(7-17-11)12(22)16-4-5-23-13-8(2)19-24-20-13/h6-7H,3-5H2,1-2H3,(H2,15,18)(H,16,22)
• InChIKey: DAMDHGSPDGBVBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.341857
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.1575191
• LogD (pH = 7.4): -0.12232855
• Log P: -0.12185936
• 摩尔折射率: 86.3861 cm^3
• 极化性: 31.630535 Å^3
• 极化表面积: 133.98 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: -0.41
• LOG S: -2.48
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 6