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

• ChemBase编号: 759148
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c2c(nc(n1)CNS(=O)(=O)Cc1ccccc1)c(ccc2)C)N1CCCC1
• Canonical SMILES: Cc1cccc2c1nc(CNS(=O)(=O)Cc1ccccc1)nc2N1CCCC1
• InChI: InChI=1S/C21H24N4O2S/c1-16-8-7-11-18-20(16)23-19(24-21(18)25-12-5-6-13-25)14-22-28(26,27)15-17-9-3-2-4-10-17/h2-4,7-11,22H,5-6,12-15H2,1H3
• InChIKey: UHYJUDUQEOTXOU-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}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.81
• 极化表面积: 75.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.3048525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0737886
• LogD (pH = 7.4): 4.0777574
• Log P: 4.0828166
• 摩尔折射率: 111.8901 cm^3
• 极化性: 44.168743 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5