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

• ChemBase编号: 359367
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCc1nc(on1)C1CC1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H21N7O2/c1-3-24-14-12(20-17(24)18)8-11(9-19-14)16(25)23(2)7-6-13-21-15(26-22-13)10-4-5-10/h8-10H,3-7H2,1-2H3,(H2,18,20)
• InChIKey: XASTZHDVJHIHMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2560364
• LogD (pH = 7.4): 1.2913105
• Log P: 1.2917807
• 摩尔折射率: 96.7337 cm^3
• 极化性: 35.67111 Å^3
• 极化表面积: 115.96 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: 6
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.56
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6