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

• ChemBase编号: 670977
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(nc(c1)O)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H17N7O2/c1-3-22-13-11(21-15(22)16)4-9(6-17-13)14(24)18-7-10-5-12(23)20-8(2)19-10/h4-6H,3,7H2,1-2H3,(H2,16,21)(H,18,24)(H,19,20,23)
• InChIKey: SUUXWEDEZGVPIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.956526
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.70315856
• LogD (pH = 7.4): 0.738469
• Log P: 0.73895186
• 摩尔折射率: 88.2318 cm^3
• 极化性: 32.733433 Å^3
• 极化表面积: 131.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.77
• LOG S: -2.08
• 极化表面积: 131.84 Å^2
• 可自由旋转的化学键: 4