3-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 614382
• 分子式: C15H14N2O3S
• 平均质量: 302.34826
• 单一同位素质量: 302.07251332
• SMILES: c12c(=O)n(cnc1ccs2)CCc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CCn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C15H14N2O3S/c1-20-13-3-2-10(8-12(13)18)4-6-17-9-16-11-5-7-21-14(11)15(17)19/h2-3,5,7-9,18H,4,6H2,1H3
• InChIKey: OXWUIBSQKHGKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(3-hydroxy-4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(3-hydroxy-4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• LogD (pH = 5.5): 2.412793
• LogD (pH = 7.4): 2.4118319
• Log P: 2.413197
• 摩尔折射率: 82.4977 cm^3
• 极化性: 30.099607 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.900615
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.59
• LOG S: -2.76
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1