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

• ChemBase编号: 665700
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc(c(s1)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H20N6OS/c1-4-22-14-12(21-16(22)17)7-11(8-19-14)15(23)18-6-5-13-20-9(2)10(3)24-13/h7-8H,4-6H2,1-3H3,(H2,17,21)(H,18,23)
• InChIKey: MUDWLNYSTGROEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3532629
• LogD (pH = 7.4): 1.3896102
• Log P: 1.3900942
• 摩尔折射率: 94.0535 cm^3
• 极化性: 35.267254 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: 1.32
• LOG S: -3.76
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5