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

• ChemBase编号: 537353
• 分子式: C12H16N2O2S
• 平均质量: 252.33264
• 单一同位素质量: 252.09324876
• SMILES: c12c(ncn(c1=O)C(CO)CC)sc(c2C)C
• Canonical SMILES: CCC(n1cnc2c(c1=O)c(C)c(s2)C)CO
• InChI: InChI=1S/C12H16N2O2S/c1-4-9(5-15)14-6-13-11-10(12(14)16)7(2)8(3)17-11/h6,9,15H,4-5H2,1-3H3
• InChIKey: NLCNWXWLQPEOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0787735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3027377
• LogD (pH = 7.4): 2.3031285
• Log P: 2.3031335
• 摩尔折射率: 69.3944 cm^3
• 极化性: 25.217451 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.38
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3