5-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyridin-2-amine

• ChemBase编号: 492711
• 分子式: C14H13F3N4
• 平均质量: 294.2750296
• 单一同位素质量: 294.1092311
• SMILES: n1c(C(F)(F)F)c2c(nc1c1cnc(cc1)N)CCCC2
• Canonical SMILES: Nc1ccc(cn1)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4/c15-14(16,17)12-9-3-1-2-4-10(9)20-13(21-12)8-5-6-11(18)19-7-8/h5-7H,1-4H2,(H2,18,19)
• InChIKey: HZBLVENFMOPODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyridin-2-amine
• IUPAC传统名: 5-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyridin-2-amine
• 别名: 5-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2815905
• LogD (pH = 7.4): 3.5693538
• Log P: 3.574704
• 摩尔折射率: 83.6505 cm^3
• 极化性: 26.6202 Å^3
• 极化表面积: 64.69 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: 1
• Log P: 3.91
• LOG S: -4.69
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 2