2-(2-aminoethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}quinazolin-4-amine

• ChemBase编号: 476417
• 分子式: C18H19F3N6
• 平均质量: 376.3788696
• 单一同位素质量: 376.1623293
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: NCCc1nc(NCCc2nc(C)cc(n2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C18H19F3N6/c1-11-10-14(18(19,20)21)26-16(24-11)7-9-23-17-12-4-2-3-5-13(12)25-15(27-17)6-8-22/h2-5,10H,6-9,22H2,1H3,(H,23,25,27)
• InChIKey: SLEZXPWWKDNUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18388343
• LogD (pH = 7.4): 1.334432
• Log P: 3.334619
• 摩尔折射率: 97.6715 cm^3
• 极化性: 36.479767 Å^3
• 极化表面积: 89.61 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.87
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6