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

• ChemBase编号: 504463
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H21FN4O2S/c1-14-6-4-9-17-19(14)23-18(24-20(17)25-10-2-3-11-25)13-22-28(26,27)16-8-5-7-15(21)12-16/h4-9,12,22H,2-3,10-11,13H2,1H3
• InChIKey: ITFDNZAOVCHPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• 别名: 3-fluoro-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.33128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3745503
• LogD (pH = 7.4): 4.3787913
• Log P: 4.383525
• 摩尔折射率: 107.5191 cm^3
• 极化性: 41.95034 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.58
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4