5-[({2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}formamido)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 716680
• 分子式: C14H16N8O3
• 平均质量: 344.32864
• 单一同位素质量: 344.13453641
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(no1)C(=O)NC)c2)N)CC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C14H16N8O3/c1-3-22-11-8(19-14(22)15)4-7(5-17-11)12(23)18-6-9-20-10(21-25-9)13(24)16-2/h4-5H,3,6H2,1-2H3,(H2,15,19)(H,16,24)(H,18,23)
• InChIKey: GTIRNEFJRGZIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 153.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 3
• Log P: -1.66
• LOG S: -2.5

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.610883
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6859225
• LogD (pH = 7.4): -0.650612
• Log P: -0.65013885
• 摩尔折射率: 88.75 cm^3
• 极化性: 32.08052 Å^3
• 极化表面积: 153.85 Å^2