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

• ChemBase编号: 718699
• 分子式: C12H22N4O2S
• 平均质量: 286.39368
• 单一同位素质量: 286.14634696
• SMILES: S(=O)(=O)(N(CCNc1nc(nc(c1)C)CCC)C)C
• Canonical SMILES: CCCc1nc(NCCN(S(=O)(=O)C)C)cc(n1)C
• InChI: InChI=1S/C12H22N4O2S/c1-5-6-11-14-10(2)9-12(15-11)13-7-8-16(3)19(4,17)18/h9H,5-8H2,1-4H3,(H,13,14,15)
• InChIKey: OLERMZCGISNMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
• 别名: N-methyl-N-{2-[(6-methyl-2-propylpyrimidin-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): -0.45083687
• LogD (pH = 7.4): 0.82901996
• Log P: 0.95034707
• 摩尔折射率: 77.5647 cm^3
• 极化性: 29.599075 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.25
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6