3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 696322
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c12c(=O)n(cnc1scc2C)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H14N4O2S/c1-8-6-20-12-11(8)13(18)17(7-14-12)4-9-3-10(5-19-2)16-15-9/h3,6-7H,4-5H2,1-2H3,(H,15,16)
• InChIKey: KQNRHGVUTXKLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.770646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3139621
• LogD (pH = 7.4): 1.3141632
• Log P: 1.3141841
• 摩尔折射率: 78.3254 cm^3
• 极化性: 28.116488 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.71
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4