N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 574701
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCCc1nc(c(s1)C)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCCCc1sc(c(n1)C)C)S(=O)(=O)C
• InChI: InChI=1S/C14H20N4O2S2/c1-9-10(2)21-13(17-9)6-5-7-15-14-12(22(4,19)20)8-16-11(3)18-14/h8H,5-7H2,1-4H3,(H,15,16,18)
• InChIKey: MHEFGJUWUUECDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.963673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4005158
• LogD (pH = 7.4): 1.4098332
• Log P: 1.4099532
• 摩尔折射率: 90.1078 cm^3
• 极化性: 33.831703 Å^3
• 极化表面积: 84.84 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: 2.64
• LOG S: -4.48
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 6