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

• ChemBase编号: 369334
• 分子式: C12H10F3N3
• 平均质量: 253.2231096
• 单一同位素质量: 253.082682
• SMILES: C(c1c(CNc2ncccn2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CNc1ncccn1)(F)F
• InChI: InChI=1S/C12H10F3N3/c13-12(14,15)10-5-2-1-4-9(10)8-18-11-16-6-3-7-17-11/h1-7H,8H2,(H,16,17,18)
• InChIKey: GGHZMSNJEHMJPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.640714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8004723
• LogD (pH = 7.4): 2.8035815
• Log P: 2.8036213
• 摩尔折射率: 63.4484 cm^3
• 极化性: 22.211983 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.44
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4