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

• ChemBase编号: 412512
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(c2c(nc(n1)CNS(=O)(=O)/C=C/c1ccccc1)c(ccc2)C)N1CCCC1
• Canonical SMILES: Cc1cccc2c1nc(CNS(=O)(=O)/C=C/c1ccccc1)nc2N1CCCC1
• InChI: InChI=1S/C22H24N4O2S/c1-17-8-7-11-19-21(17)24-20(25-22(19)26-13-5-6-14-26)16-23-29(27,28)15-12-18-9-3-2-4-10-18/h2-4,7-12,15,23H,5-6,13-14,16H2,1H3/b15-12+
• InChIKey: FMVQUMANVYYNDP-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-phenylethene-1-sulfonamide
• IUPAC传统名: (E)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-phenylethenesulfonamide
• 别名: (E)-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-phenylethylenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.431796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.634542
• LogD (pH = 7.4): 4.639732
• Log P: 4.643545
• 摩尔折射率: 117.0792 cm^3
• 极化性: 45.848072 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.32
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5