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

• ChemBase编号: 324877
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(cs1)C(C)(C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C17H22N6OS/c1-5-23-14-11(21-16(23)18)6-10(7-19-14)15(24)20-8-13-22-12(9-25-13)17(2,3)4/h6-7,9H,5,8H2,1-4H3,(H2,18,21)(H,20,24)
• InChIKey: LVJOYSINCVCPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2710154
• LogD (pH = 7.4): 2.3062868
• Log P: 2.306757
• 摩尔折射率: 98.0002 cm^3
• 极化性: 37.180088 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -4.13
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5