5-(3-chlorophenyl)-3-(2-hydroxyethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 493734
• 分子式: C15H13ClN2O2S
• 平均质量: 320.79392
• 单一同位素质量: 320.03862635
• SMILES: c12c(ncn(c2=O)CCO)sc(c1c1cc(Cl)ccc1)C
• Canonical SMILES: OCCn1cnc2c(c1=O)c(c1cccc(c1)Cl)c(s2)C
• InChI: InChI=1S/C15H13ClN2O2S/c1-9-12(10-3-2-4-11(16)7-10)13-14(21-9)17-8-18(5-6-19)15(13)20/h2-4,7-8,19H,5-6H2,1H3
• InChIKey: PLBADNBUDICNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-3-(2-hydroxyethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-(3-chlorophenyl)-3-(2-hydroxyethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 5-(3-chlorophenyl)-3-(2-hydroxyethyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.557525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1018429
• LogD (pH = 7.4): 3.1018841
• Log P: 3.1018846
• 摩尔折射率: 85.3514 cm^3
• 极化性: 32.55249 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: 2.58
• LOG S: -3.74
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3