N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 385427
• 分子式: C15H22N4O2S2
• 平均质量: 354.49078
• 单一同位素质量: 354.11841796
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC(c1c(ccs1)C)N(C)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCC(c1sccc1C)N(C)C)S(=O)(=O)C
• InChI: InChI=1S/C15H22N4O2S2/c1-10-6-7-22-14(10)12(19(3)4)8-17-15-13(23(5,20)21)9-16-11(2)18-15/h6-7,9,12H,8H2,1-5H3,(H,16,17,18)
• InChIKey: HWYIOBFQMVXBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N~1~,N~1~-dimethyl-N~2~-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-1-(3-methyl-2-thienyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.984257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04314448
• LogD (pH = 7.4): 1.5614752
• Log P: 1.7926627
• 摩尔折射率: 96.0906 cm^3
• 极化性: 36.357845 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.64
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6