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

• ChemBase编号: 570227
• 分子式: C14H17N7O3
• 平均质量: 331.32988
• 单一同位素质量: 331.13928744
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(on1)COC)c2)N)CC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C14H17N7O3/c1-3-21-12-9(18-14(21)15)4-8(5-16-12)13(22)17-6-10-19-11(7-23-2)24-20-10/h4-5H,3,6-7H2,1-2H3,(H2,15,18)(H,17,22)
• InChIKey: PXOVEXDYQBOUET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.930345
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.11513755
• LogD (pH = 7.4): -0.079824254
• Log P: -0.07935342
• 摩尔折射率: 86.1918 cm^3
• 极化性: 31.708578 Å^3
• 极化表面积: 133.98 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: 7
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.35
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 6