2-(3-fluoropyridin-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 497428
• 分子式: C14H11F4N3
• 平均质量: 297.2508528
• 单一同位素质量: 297.08891025
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H11F4N3/c15-10-7-19-6-5-8(10)13-20-11-4-2-1-3-9(11)12(21-13)14(16,17)18/h5-7H,1-4H2
• InChIKey: LCVNQHPFGWXTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoropyridin-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-(3-fluoropyridin-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• 别名: 2-(3-fluoropyridin-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8759727
• LogD (pH = 7.4): 3.8760118
• Log P: 3.8760123
• 摩尔折射率: 78.853 cm^3
• 极化性: 25.275131 Å^3
• 极化表面积: 38.67 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.87
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 2