2-[methyl(pyridin-4-ylmethyl)amino]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 705269
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(csc1C)C(NC(=O)CN(Cc1ccncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C15H20N4OS/c1-11(14-10-21-12(2)18-14)17-15(20)9-19(3)8-13-4-6-16-7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)
• InChIKey: WDFDQQBQKCOEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
• 别名: N~2~-methyl-N~1~-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-N~2~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.90178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5760384
• LogD (pH = 7.4): 0.6499876
• Log P: 0.7482537
• 摩尔折射率: 83.4807 cm^3
• 极化性: 32.343002 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6