N-(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)methanesulfonamide

• ChemBase编号: 432498
• 分子式: C12H17F3N4O2S
• 平均质量: 338.3491896
• 单一同位素质量: 338.10243146
• SMILES: S(=O)(=O)(NCCNc1nc(C(F)(F)F)c2c(n1)CCCC2)C
• Canonical SMILES: CS(=O)(=O)NCCNc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O2S/c1-22(20,21)17-7-6-16-11-18-9-5-3-2-4-8(9)10(19-11)12(13,14)15/h17H,2-7H2,1H3,(H,16,18,19)
• InChIKey: GZODOCITTNAPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)methanesulfonamide
• 别名: N-(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.4239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3066627
• LogD (pH = 7.4): 1.3080161
• Log P: 1.3080702
• 摩尔折射率: 76.5168 cm^3
• 极化性: 28.375008 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.71
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4