N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

• ChemBase编号: 4827
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(ccc(cc1NS(=O)(=O)C)Nc1cc(ncn1)c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1NS(=O)(=O)C)Nc1ncnc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
• InChIKey: CXQRKICWSCAUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
• IUPAC传统名: N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
• 别名: N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

登记号

• PubChem SID: 99443646; 160968259
• PubChem CID: 25138203

理论计算性质

JChem

• Acid pKa: 10.2093725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9896493
• LogD (pH = 7.4): 3.0029783
• Log P: 3.003755
• 摩尔折射率: 98.0106 cm^3
• 极化性: 39.122887 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.32
• LOG S: -4.67
• 溶解度: 7.62e-03 g/l

详细说明

DrugBank - DB07175

Drug information: experimental