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

• ChemBase编号: 635871
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1oc(nn1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H17N7O2/c1-2-25-15-13(22-18(25)19)8-12(9-20-15)16(26)21-10-14-23-24-17(27-14)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,19,22)(H,21,26)
• InChIKey: UTAVFLYVVGHDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6876167
• LogD (pH = 7.4): 0.72279847
• Log P: 0.7232676
• 摩尔折射率: 110.5251 cm^3
• 极化性: 37.503227 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.29
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5