3-(1H-imidazol-2-ylmethyl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 496907
• 分子式: C11H10N4OS
• 平均质量: 246.2883
• 单一同位素质量: 246.05753196
• SMILES: c12c(ncn(c1=O)Cc1ncc[nH]1)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)Cc1ncc[nH]1
• InChI: InChI=1S/C11H10N4OS/c1-7-5-17-10-9(7)14-6-15(11(10)16)4-8-12-2-3-13-8/h2-3,5-6H,4H2,1H3,(H,12,13)
• InChIKey: LLNZMRBOFPNNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-ylmethyl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-(1H-imidazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-(1H-imidazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 12.596385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06364625
• LogD (pH = 7.4): 0.8646617
• Log P: 1.0538901
• 摩尔折射率: 66.6216 cm^3
• 极化性: 23.727758 Å^3
• 极化表面积: 61.35 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.34
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2