3-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-2,2-dimethylpropan-1-ol

• ChemBase编号: 447238
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c(nc(cc1NCC(CO)(C)C)N)SCc1c(C)cccc1
• Canonical SMILES: OCC(CNc1cc(N)nc(n1)SCc1ccccc1C)(C)C
• InChI: InChI=1S/C17H24N4OS/c1-12-6-4-5-7-13(12)9-23-16-20-14(18)8-15(21-16)19-10-17(2,3)11-22/h4-8,22H,9-11H2,1-3H3,(H3,18,19,20,21)
• InChIKey: IULSJGWKDDKYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-2,2-dimethylpropan-1-ol
• 别名: 3-({6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}amino)-2,2-dimethylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.087994
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9221499
• LogD (pH = 7.4): 3.2511303
• Log P: 3.6651552
• 摩尔折射率: 100.5684 cm^3
• 极化性: 36.91233 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.0
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 7