(2S)-3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]propane-1,2-diol

• ChemBase编号: 361594
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(nc(cc1NC[C@H](O)CO)N)SCc1ccc(cc1)C
• Canonical SMILES: OC[C@H](CNc1nc(SCc2ccc(cc2)C)nc(c1)N)O
• InChI: InChI=1S/C15H20N4O2S/c1-10-2-4-11(5-3-10)9-22-15-18-13(16)6-14(19-15)17-7-12(21)8-20/h2-6,12,20-21H,7-9H2,1H3,(H3,16,17,18,19)/t12-/m0/s1
• InChIKey: IWYWENXNAWWGJL-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991701
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.26813334
• LogD (pH = 7.4): 1.6005267
• Log P: 2.0031855
• 摩尔折射率: 92.9062 cm^3
• 极化性: 33.860043 Å^3
• 极化表面积: 104.29 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: 4
• 质子供体: 4
• Log P: 1.09
• LOG S: -2.47
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7