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

• ChemBase编号: 854881
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1)C(C)C
• Canonical SMILES: Cc1cccc2c1nc(CNS(=O)(=O)C(C)C)nc2N1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)24(22,23)18-11-15-19-16-13(3)7-6-8-14(16)17(20-15)21-9-4-5-10-21/h6-8,12,18H,4-5,9-11H2,1-3H3
• InChIKey: UWLAGGRYEKEQJC-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}propane-2-sulfonamide
• IUPAC传统名: N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}propane-2-sulfonamide
• 别名: N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.06356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2223127
• LogD (pH = 7.4): 3.2302744
• Log P: 3.2312553
• 摩尔折射率: 96.5687 cm^3
• 极化性: 38.256973 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: 2.62
• LOG S: -4.46
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3