N-[(5-methylpyrazin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 727845
• 分子式: C11H10F3N5
• 平均质量: 269.2258096
• 单一同位素质量: 269.08883001
• SMILES: n1c(C(F)(F)F)nccc1NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N5/c1-7-4-17-8(5-16-7)6-18-9-2-3-15-10(19-9)11(12,13)14/h2-5H,6H2,1H3,(H,15,18,19)
• InChIKey: CGUZRLUMANVZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.031017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4204985
• LogD (pH = 7.4): 1.4205638
• Log P: 1.4205647
• 摩尔折射率: 63.2323 cm^3
• 极化性: 22.34513 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -1.54
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4