3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 542240
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: c12c(ncn(c1=O)Cc1nc(cc(n1)C)O)c(cs2)C
• Canonical SMILES: Cc1cc(O)nc(n1)Cn1cnc2c(c1=O)scc2C
• InChI: InChI=1S/C13H12N4O2S/c1-7-5-20-12-11(7)14-6-17(13(12)19)4-9-15-8(2)3-10(18)16-9/h3,5-6H,4H2,1-2H3,(H,15,16,18)
• InChIKey: JGVWWDCFMJWLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.896541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.026413
• LogD (pH = 7.4): 2.0264654
• Log P: 2.0264797
• 摩尔折射率: 77.4007 cm^3
• 极化性: 27.52348 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.37
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2