N-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine

• ChemBase编号: 763620
• 分子式: C12H10F3N3
• 平均质量: 253.2231096
• 单一同位素质量: 253.082682
• SMILES: n1c(c2cc(c(c(c2)F)F)F)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C12H10F3N3/c1-2-16-10-3-4-17-12(18-10)7-5-8(13)11(15)9(14)6-7/h3-6H,2H2,1H3,(H,16,17,18)
• InChIKey: FRQTWRNIOPJVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine
• 别名: N-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1111004
• LogD (pH = 7.4): 3.367229
• Log P: 3.3717463
• 摩尔折射率: 74.0385 cm^3
• 极化性: 22.745367 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.45
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3