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

• ChemBase编号: 397437
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1nc(on1)c1ccccc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H19N7O2/c1-3-26-16-14(22-19(26)20)9-13(10-21-16)18(27)25(2)11-15-23-17(28-24-15)12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3,(H2,20,22)
• InChIKey: WBSDKMCOOOLEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)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): 2.193409
• LogD (pH = 7.4): 2.2286727
• Log P: 2.229143
• 摩尔折射率: 115.296 cm^3
• 极化性: 39.3399 Å^3
• 极化表面积: 115.96 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: 1
• Log P: 0.94
• LOG S: -2.66
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5