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

• ChemBase编号: 619993
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: S(=O)(=O)(N(CCNc1nc(nc(c1)C)c1ccccc1)C)C
• Canonical SMILES: Cc1cc(NCCN(S(=O)(=O)C)C)nc(n1)c1ccccc1
• InChI: InChI=1S/C15H20N4O2S/c1-12-11-14(16-9-10-19(2)22(3,20)21)18-15(17-12)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: MHUBFAOCTGEZFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8730712
• LogD (pH = 7.4): 1.6919127
• Log P: 1.7244775
• 摩尔折射率: 99.1235 cm^3
• 极化性: 34.388794 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.96
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5