6-ethyl-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 431879
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)ccc(c3)OC)sc(c2)CC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)cc(s2)CC
• InChI: InChI=1S/C17H16N4O2S/c1-3-11-7-12-16(24-11)18-9-21(17(12)22)8-15-19-13-5-4-10(23-2)6-14(13)20-15/h4-7,9H,3,8H2,1-2H3,(H,19,20)
• InChIKey: PFXPBXWSPAZXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-3-[(5-methoxy-1H-benzimidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.791648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0136664
• LogD (pH = 7.4): 2.8631334
• Log P: 2.9115117
• 摩尔折射率: 92.9554 cm^3
• 极化性: 35.53414 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: 2.83
• LOG S: -4.1
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4