N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 844530
• 分子式: C13H14F3N5OS
• 平均质量: 345.3433696
• 单一同位素质量: 345.08711575
• SMILES: c1(nc(sc1)NC)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CNc1scc(n1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5OS/c1-7-5-9(13(14,15)16)21-10(19-7)3-4-18-11(22)8-6-23-12(17-2)20-8/h5-6H,3-4H2,1-2H3,(H,17,20)(H,18,22)
• InChIKey: RULWBYXPBVQZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 80.2168 cm^3
• 极化性: 28.575214 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.688003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1248446
• LogD (pH = 7.4): 2.12487
• Log P: 2.1248705

Provided by Chembridge

• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.31