N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 766238
• 分子式: C21H21F3N4O2S
• 平均质量: 450.4772496
• 单一同位素质量: 450.13373159
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: Cc1cccc2c1nc(CNS(=O)(=O)c1ccccc1C(F)(F)F)nc2N1CCCC1
• InChI: InChI=1S/C21H21F3N4O2S/c1-14-7-6-8-15-19(14)26-18(27-20(15)28-11-4-5-12-28)13-25-31(29,30)17-10-3-2-9-16(17)21(22,23)24/h2-3,6-10,25H,4-5,11-13H2,1H3
• InChIKey: DPEYYPHEBLIYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.865193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.105791
• LogD (pH = 7.4): 5.1014137
• Log P: 5.1148777
• 摩尔折射率: 113.2764 cm^3
• 极化性: 43.310886 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4