5-ethyl-3-(1-hydroxyhexan-2-yl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 381520
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c12c(ncn(c1=O)C(CO)CCCC)sc(c2CC)C
• Canonical SMILES: CCCCC(n1cnc2c(c1=O)c(CC)c(s2)C)CO
• InChI: InChI=1S/C15H22N2O2S/c1-4-6-7-11(8-18)17-9-16-14-13(15(17)19)12(5-2)10(3)20-14/h9,11,18H,4-8H2,1-3H3
• InChIKey: QCOHXVWHKGLIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(1-hydroxyhexan-2-yl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-ethyl-3-(1-hydroxyhexan-2-yl)-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 5-ethyl-3-[1-(hydroxymethyl)pentyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.078284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.636438
• LogD (pH = 7.4): 3.6368344
• Log P: 3.6368394
• 摩尔折射率: 83.1974 cm^3
• 极化性: 30.714046 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.04
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 6