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

• ChemBase编号: 587694
• 分子式: C11H12F3N5S
• 平均质量: 303.3066896
• 单一同位素质量: 303.07655107
• SMILES: c1(n(ccn1)C)SCCNc1nc(C(F)(F)F)ncc1
• Canonical SMILES: Cn1ccnc1SCCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5S/c1-19-6-4-17-10(19)20-7-5-15-8-2-3-16-9(18-8)11(12,13)14/h2-4,6H,5,7H2,1H3,(H,15,16,18)
• InChIKey: VFJOWUFADBKJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.400188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5794454
• LogD (pH = 7.4): 2.7585976
• Log P: 2.7615426
• 摩尔折射率: 73.2401 cm^3
• 极化性: 25.836819 Å^3
• 极化表面积: 55.63 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: 0.95
• LOG S: -3.07
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6