3-(1-hydroxy-4-methylpentan-2-yl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 609376
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c12c(ncn(c1=O)C(CC(C)C)CO)sc(c2C)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(C)c(s2)C)CC(C)C
• InChI: InChI=1S/C14H20N2O2S/c1-8(2)5-11(6-17)16-7-15-13-12(14(16)18)9(3)10(4)19-13/h7-8,11,17H,5-6H2,1-4H3
• InChIKey: BUWWJZYCJODFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-4-methylpentan-2-yl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1-hydroxy-4-methylpentan-2-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-(hydroxymethyl)-3-methylbutyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.077819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0342662
• LogD (pH = 7.4): 3.0347154
• Log P: 3.0347211
• 摩尔折射率: 78.544 cm^3
• 极化性: 28.880373 Å^3
• 极化表面积: 52.9 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.38
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4