2-(pyrimidin-5-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 504253
• 分子式: C13H11F3N4
• 平均质量: 280.2484496
• 单一同位素质量: 280.09358103
• SMILES: n1c(C(F)(F)F)c2c(nc1c1cncnc1)CCCC2
• Canonical SMILES: FC(c1nc(nc2c1CCCC2)c1cncnc1)(F)F
• InChI: InChI=1S/C13H11F3N4/c14-13(15,16)11-9-3-1-2-4-10(9)19-12(20-11)8-5-17-7-18-6-8/h5-7H,1-4H2
• InChIKey: AFNYLDZIMJRBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrimidin-5-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-(pyrimidin-5-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• 别名: 2-pyrimidin-5-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9490726
• LogD (pH = 7.4): 2.9490814
• Log P: 2.9490814
• 摩尔折射率: 77.4578 cm^3
• 极化性: 24.643702 Å^3
• 极化表面积: 51.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.43
• 极化表面积: 51.56 Å^2
• 可自由旋转的化学键: 2