N-{[4-(methylsulfanyl)phenyl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 720456
• 分子式: C13H12F3N3S
• 平均质量: 299.3146896
• 单一同位素质量: 299.07040306
• SMILES: n1c(C(F)(F)F)nccc1NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3S/c1-20-10-4-2-9(3-5-10)8-18-11-6-7-17-12(19-11)13(14,15)16/h2-7H,8H2,1H3,(H,17,18,19)
• InChIKey: GPKCTWCVXOUSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[4-(methylthio)benzyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.21166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1857934
• LogD (pH = 7.4): 4.185846
• Log P: 4.1858463
• 摩尔折射率: 76.2357 cm^3
• 极化性: 27.072035 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.55
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5