3-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 439380
• 分子式: C12H16N2O2S2
• 平均质量: 284.39764
• 单一同位素质量: 284.06531976
• SMILES: c12c(ncn(c1=O)[C@@H](CCSC)CO)sc(c2)C
• Canonical SMILES: CSCC[C@H](n1cnc2c(c1=O)cc(s2)C)CO
• InChI: InChI=1S/C12H16N2O2S2/c1-8-5-10-11(18-8)13-7-14(12(10)16)9(6-15)3-4-17-2/h5,7,9,15H,3-4,6H2,1-2H3/t9-/m0/s1
• InChIKey: UGKHDPKACIHRDO-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.076838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9179351
• LogD (pH = 7.4): 1.9186094
• Log P: 1.918618
• 摩尔折射率: 76.9179 cm^3
• 极化性: 28.363115 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.31
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5