2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 596578
• 分子式: C13H14F3N5OS
• 平均质量: 345.3433696
• 单一同位素质量: 345.08711575
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C13H14F3N5OS/c1-7-9(23-6-19-7)3-4-21(2)11(22)8-5-18-12(17)20-10(8)13(14,15)16/h5-6H,3-4H2,1-2H3,(H2,17,18,20)
• InChIKey: IKELONHONMVUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.516347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.396662
• LogD (pH = 7.4): 1.3970189
• Log P: 1.3970234
• 摩尔折射率: 80.9042 cm^3
• 极化性: 28.568634 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5