5-methanesulfonyl-N,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 463592
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: c1(c(nc(nc1)C)N(Cc1sc(cc1)C)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(Cc1ccc(s1)C)C)S(=O)(=O)C
• InChI: InChI=1S/C13H17N3O2S2/c1-9-5-6-11(19-9)8-16(3)13-12(20(4,17)18)7-14-10(2)15-13/h5-7H,8H2,1-4H3
• InChIKey: HFJYNWOBKIRUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
• 别名: N,2-dimethyl-5-(methylsulfonyl)-N-[(5-methyl-2-thienyl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 5.5): 2.5502431
• LogD (pH = 7.4): 2.55047
• Log P: 2.550473
• 摩尔折射率: 82.6512 cm^3
• 极化性: 31.166323 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.544762
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 1.67
• LOG S: -3.87
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0