N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 788389
• 分子式: C11H9F3N4
• 平均质量: 254.2111696
• 单一同位素质量: 254.07793097
• SMILES: n1c(C(F)(F)F)nccc1NCc1ccncc1
• Canonical SMILES: FC(c1nccc(n1)NCc1ccncc1)(F)F
• InChI: InChI=1S/C11H9F3N4/c12-11(13,14)10-16-6-3-9(18-10)17-7-8-1-4-15-5-2-8/h1-6H,7H2,(H,16,17,18)
• InChIKey: VJGRNMUCOFTRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.13
• LOG S: -0.4
• 极化表面积: 50.7 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.20483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1838458
• LogD (pH = 7.4): 2.2928598
• Log P: 2.2944934
• 摩尔折射率: 61.3199 cm^3
• 极化性: 21.406502 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4