6-(4-methanesulfonylpiperazin-1-yl)-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine

• ChemBase编号: 326593
• 分子式: C17H23N5O2S2
• 平均质量: 393.52682
• 单一同位素质量: 393.129317
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)N)SCc2c(C)cccc2)CC1)C
• Canonical SMILES: Nc1cc(nc(n1)SCc1ccccc1C)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O2S2/c1-13-5-3-4-6-14(13)12-25-17-19-15(18)11-16(20-17)21-7-9-22(10-8-21)26(2,23)24/h3-6,11H,7-10,12H2,1-2H3,(H2,18,19,20)
• InChIKey: SLIWQGWLEMLRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methanesulfonylpiperazin-1-yl)-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine
• IUPAC传统名: 6-(4-methanesulfonylpiperazin-1-yl)-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine
• 别名: 2-[(2-methylbenzyl)thio]-6-[4-(methylsulfonyl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8616213
• LogD (pH = 7.4): 2.2073793
• Log P: 2.5279408
• 摩尔折射率: 108.8085 cm^3
• 极化性: 40.899006 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.58
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4