3-(1H-1,3-benzodiazol-2-ylmethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 609744
• 分子式: C15H12N4OS
• 平均质量: 296.34698
• 单一同位素质量: 296.07318202
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)cccc3)sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncn(c2=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H12N4OS/c1-9-6-10-14(21-9)16-8-19(15(10)20)7-13-17-11-4-2-3-5-12(11)18-13/h2-6,8H,7H2,1H3,(H,17,18)
• InChIKey: NRXDHIXUEYNEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(1H-benzimidazol-2-ylmethyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.458486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0315855
• LogD (pH = 7.4): 2.6070118
• Log P: 2.6246142
• 摩尔折射率: 81.9682 cm^3
• 极化性: 31.169418 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: 2.0
• LOG S: -3.07
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2