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

• ChemBase编号: 454085
• 分子式: C14H15F3N4OS
• 平均质量: 344.3553096
• 单一同位素质量: 344.09186678
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4OS/c1-3-4-12-20-9(7-23-12)13(22)18-6-11-19-8(2)5-10(21-11)14(15,16)17/h5,7H,3-4,6H2,1-2H3,(H,18,22)
• InChIKey: WVHHRAVTKXBXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.33559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9668622
• LogD (pH = 7.4): 2.9668715
• Log P: 2.9668715
• 摩尔折射率: 79.5189 cm^3
• 极化性: 29.130527 Å^3
• 极化表面积: 67.77 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: 2.11
• LOG S: -3.51
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6