N-cyclopropyl-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 486323
• 分子式: C12H15F3N4
• 平均质量: 272.2695096
• 单一同位素质量: 272.12488116
• SMILES: c1(nc(cc(n1)C(F)(F)F)NC1CC1)N1CCCC1
• Canonical SMILES: FC(c1cc(NC2CC2)nc(n1)N1CCCC1)(F)F
• InChI: InChI=1S/C12H15F3N4/c13-12(14,15)9-7-10(16-8-3-4-8)18-11(17-9)19-5-1-2-6-19/h7-8H,1-6H2,(H,16,17,18)
• InChIKey: SVLNYRKPGBDPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-cyclopropyl-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-cyclopropyl-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.479475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.018352
• LogD (pH = 7.4): 3.0385973
• Log P: 3.0388618
• 摩尔折射率: 67.9581 cm^3
• 极化性: 23.46043 Å^3
• 极化表面积: 41.05 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: 3.36
• LOG S: -4.05
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3