N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 721255
• 分子式: C11H12F3N5S
• 平均质量: 303.3066896
• 单一同位素质量: 303.07655107
• SMILES: c1(n(c(cn1)CNc1nc(C(F)(F)F)ccn1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5S/c1-19-7(6-17-10(19)20-2)5-16-9-15-4-3-8(18-9)11(12,13)14/h3-4,6H,5H2,1-2H3,(H,15,16,18)
• InChIKey: DYUIEVYIAQWVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.777413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.431713
• LogD (pH = 7.4): 2.525776
• Log P: 2.5271459
• 摩尔折射率: 73.0376 cm^3
• 极化性: 25.832846 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.59
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5