N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 406854
• 分子式: C10H18N4O2S
• 平均质量: 258.34052
• 单一同位素质量: 258.11504684
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCN(C)C)C
• Canonical SMILES: CN(CCNc1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C10H18N4O2S/c1-8-12-7-9(17(4,15)16)10(13-8)11-5-6-14(2)3/h7H,5-6H2,1-4H3,(H,11,12,13)
• InChIKey: OSEKCTQPUMDYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N,N-dimethyl-N'-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.343236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1123066
• LogD (pH = 7.4): -0.6186225
• Log P: -0.40479296
• 摩尔折射率: 69.8767 cm^3
• 极化性: 26.357798 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -0.23
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5