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

• ChemBase编号: 509950
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: c1(=O)c2c(ncn1C(CC(C)C)CO)scc2C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(C)cs2)CC(C)C
• InChI: InChI=1S/C13H18N2O2S/c1-8(2)4-10(5-16)15-7-14-12-11(13(15)17)9(3)6-18-12/h6-8,10,16H,4-5H2,1-3H3
• InChIKey: RQGAOCANVRJTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-4-methylpentan-2-yl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1-hydroxy-4-methylpentan-2-yl)-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-(hydroxymethyl)-3-methylbutyl]-5-methylthieno[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): 2.3882554
• LogD (pH = 7.4): 2.3888526
• Log P: 2.3888602
• 摩尔折射率: 73.4877 cm^3
• 极化性: 27.12505 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: 2.04
• LOG S: -2.89
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4