3-(6-hydroxy-6-methylheptan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 537982
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c12c(=O)n(cnc1scc2)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(n1cnc2c(c1=O)ccs2)CCCC(O)(C)C
• InChI: InChI=1S/C14H20N2O2S/c1-10(5-4-7-14(2,3)18)16-9-15-12-11(13(16)17)6-8-19-12/h6,8-10,18H,4-5,7H2,1-3H3
• InChIKey: ZUMZLOMSIGTCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-hydroxy-6-methylheptan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(6-hydroxy-6-methylheptan-2-yl)thieno[2,3-d]pyrimidin-4-one
• 别名: 3-(5-hydroxy-1,5-dimethylhexyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3388386
• LogD (pH = 7.4): 2.3403523
• Log P: 2.3403716
• 摩尔折射率: 77.9409 cm^3
• 极化性: 29.039625 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: 1.46
• LOG S: -2.49
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5