N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 394858
• 分子式: C12H13F3N4S
• 平均质量: 302.3186296
• 单一同位素质量: 302.0813021
• SMILES: C(c1nc(ncc1)NCCCc1nc(cs1)C)(F)(F)F
• Canonical SMILES: Cc1csc(n1)CCCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N4S/c1-8-7-20-10(18-8)3-2-5-16-11-17-6-4-9(19-11)12(13,14)15/h4,6-7H,2-3,5H2,1H3,(H,16,17,19)
• InChIKey: GSZLSURTYURMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.449225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.575048
• LogD (pH = 7.4): 2.5784316
• Log P: 2.5784748
• 摩尔折射率: 71.6577 cm^3
• 极化性: 25.522917 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.5
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6