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

• ChemBase编号: 770549
• 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)NCCc1nc(on1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N7O2/c1-2-26-16-14(23-19(26)20)10-13(11-22-16)17(27)21-9-8-15-24-18(28-25-15)12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H2,20,23)(H,21,27)
• InChIKey: KGSSOVPGYSPQBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1485417
• LogD (pH = 7.4): 2.1838655
• Log P: 2.1843364
• 摩尔折射率: 115.0987 cm^3
• 极化性: 39.34082 Å^3
• 极化表面积: 124.75 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: 2
• Log P: 1.26
• LOG S: -3.48
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6