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

• ChemBase编号: 771718
• 分子式: C19H22N4O2S2
• 平均质量: 402.53358
• 单一同位素质量: 402.11841796
• SMILES: S(=O)(=O)(c1scc(c1)C)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H22N4O2S2/c1-13-10-17(26-12-13)27(24,25)20-11-16-21-18-14(2)6-5-7-15(18)19(22-16)23-8-3-4-9-23/h5-7,10,12,20H,3-4,8-9,11H2,1-2H3
• InChIKey: LBGHZYPFFNVHRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.795587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4662476
• LogD (pH = 7.4): 4.4596047
• Log P: 4.4753404
• 摩尔折射率: 108.6096 cm^3
• 极化性: 42.734077 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: 4.07
• LOG S: -5.66
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4