N-[1-(4-methanesulfonylphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 550568
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cnc(nc2)NC)C)cc1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H18N4O3S/c1-10(11-4-6-13(7-5-11)23(3,21)22)19-14(20)12-8-17-15(16-2)18-9-12/h4-10H,1-3H3,(H,19,20)(H,16,17,18)
• InChIKey: UZHGWSNGZLXMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-{1-[4-(methylsulfonyl)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.748408
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2568766
• LogD (pH = 7.4): 0.25697127
• Log P: 0.25697264
• 摩尔折射率: 89.8722 cm^3
• 极化性: 33.65651 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.59
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5