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

• ChemBase编号: 749771
• 分子式: C11H14N2O2S
• 平均质量: 238.30606
• 单一同位素质量: 238.0775987
• SMILES: c1(=O)c2c(ncn1C(CO)CC)scc2C
• Canonical SMILES: CCC(n1cnc2c(c1=O)c(C)cs2)CO
• InChI: InChI=1S/C11H14N2O2S/c1-3-8(4-14)13-6-12-10-9(11(13)15)7(2)5-16-10/h5-6,8,14H,3-4H2,1-2H3
• InChIKey: ORCWKCDRKYQJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxybutan-2-yl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1-hydroxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-(hydroxymethyl)propyl]-5-methylthieno[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): 1.656743
• LogD (pH = 7.4): 1.6572659
• Log P: 1.6572726
• 摩尔折射率: 64.3381 cm^3
• 极化性: 23.46499 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: 1.12
• LOG S: -1.89
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3