dimethyl({[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}sulfamoyl)amine

• ChemBase编号: 667113
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1)N(C)C
• Canonical SMILES: Cc1cccc2c1nc(CNS(=O)(=O)N(C)C)nc2N1CCCC1
• InChI: InChI=1S/C16H23N5O2S/c1-12-7-6-8-13-15(12)18-14(11-17-24(22,23)20(2)3)19-16(13)21-9-4-5-10-21/h6-8,17H,4-5,9-11H2,1-3H3
• InChIKey: OAHAYZLXYFEHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.0964985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.191994
• LogD (pH = 7.4): 2.1999965
• Log P: 2.2009137
• 摩尔折射率: 95.7218 cm^3
• 极化性: 37.943775 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.18
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3