3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 537453
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: c12c(=O)n(cnc1scc2C)Cc1nc(cc(n1)C)O
• Canonical SMILES: Cc1cc(O)nc(n1)Cn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H12N4O2S/c1-7-5-20-12-11(7)13(19)17(6-14-12)4-9-15-8(2)3-10(18)16-9/h3,5-6H,4H2,1-2H3,(H,15,16,18)
• InChIKey: JDJWYGQLSILGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.896542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8542541
• LogD (pH = 7.4): 1.8543469
• Log P: 1.8543617
• 摩尔折射率: 76.7765 cm^3
• 极化性: 27.530497 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