3-(2-propylpyrrolidine-1-carbonyl)-N-(pyrimidin-4-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 629804
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(NCc1ncncc1)c1cc(C(=O)N2C(CCC2)CCC)ccc1
• Canonical SMILES: CCCC1CCCN1C(=O)c1cccc(c1)S(=O)(=O)NCc1ccncn1
• InChI: InChI=1S/C19H24N4O3S/c1-2-5-17-7-4-11-23(17)19(24)15-6-3-8-18(12-15)27(25,26)22-13-16-9-10-20-14-21-16/h3,6,8-10,12,14,17,22H,2,4-5,7,11,13H2,1H3
• InChIKey: DZLULFQPRAILPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-propylpyrrolidine-1-carbonyl)-N-(pyrimidin-4-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(2-propylpyrrolidine-1-carbonyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
• 别名: 3-[(2-propylpyrrolidin-1-yl)carbonyl]-N-(pyrimidin-4-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7728037
• LogD (pH = 7.4): 1.7715172
• Log P: 1.7728432
• 摩尔折射率: 103.8239 cm^3
• 极化性: 40.265938 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.72
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6