N-[2-(pyridin-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 772101
• 分子式: C14H15F3N4
• 平均质量: 296.2909096
• 单一同位素质量: 296.12488116
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCc1cnccc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCCc1cccnc1)(F)F
• InChI: InChI=1S/C14H15F3N4/c15-14(16,17)6-3-12-5-9-20-13(21-12)19-8-4-11-2-1-7-18-10-11/h1-2,5,7,9-10H,3-4,6,8H2,(H,19,20,21)
• InChIKey: GOOAYPOPDNPXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(pyridin-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(2-pyridin-3-ylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.823034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1897838
• LogD (pH = 7.4): 2.458339
• Log P: 2.4633977
• 摩尔折射率: 74.6755 cm^3
• 极化性: 26.70523 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.73
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6