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

• ChemBase编号: 481278
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1ccncc1C)C)C
• InChI: InChI=1S/C14H18N4OS/c1-9-7-16-6-5-11(9)8-18(4)13(19)12-10(2)17-14(15-3)20-12/h5-7H,8H2,1-4H3,(H,15,17)
• InChIKey: ZIQQNGNZAJALJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0953076
• LogD (pH = 7.4): 1.3657321
• Log P: 1.3710908
• 摩尔折射率: 81.6778 cm^3
• 极化性: 29.853247 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -1.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4