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

• ChemBase编号: 791449
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: c1(=O)c2c(ncn1C(CO)CCCC)scc2C
• Canonical SMILES: CCCCC(n1cnc2c(c1=O)c(C)cs2)CO
• InChI: InChI=1S/C13H18N2O2S/c1-3-4-5-10(6-16)15-8-14-12-11(13(15)17)9(2)7-18-12/h7-8,10,16H,3-6H2,1-2H3
• InChIKey: POTBGNKDQPNEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxyhexan-2-yl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1-hydroxyhexan-2-yl)-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-(hydroxymethyl)pentyl]-5-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): 2.545857
• LogD (pH = 7.4): 2.546403
• Log P: 2.5464098
• 摩尔折射率: 73.5401 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.0
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5