N,4-dimethyl-2-(methylamino)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 411478
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(=O)N(C(Cc2ncccc2C)C)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(C(Cc1ncccc1C)C)C)C
• InChI: InChI=1S/C16H22N4OS/c1-10-7-6-8-18-13(10)9-11(2)20(5)15(21)14-12(3)19-16(17-4)22-14/h6-8,11H,9H2,1-5H3,(H,17,19)
• InChIKey: LYBKAHBMWGBNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(methylamino)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-2-(methylamino)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-thiazole-5-carboxamide
• 别名: N,4-dimethyl-2-(methylamino)-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.841671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.976741
• LogD (pH = 7.4): 2.1042335
• Log P: 2.1061504
• 摩尔折射率: 90.2738 cm^3
• 极化性: 33.526386 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -0.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5