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

• ChemBase编号: 597575
• 分子式: C21H16N4O2S
• 平均质量: 388.44234
• 单一同位素质量: 388.09939677
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)ccc(c3)OC)sc(c2)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C21H16N4O2S/c1-27-14-7-8-16-17(9-14)24-19(23-16)11-25-12-22-20-15(21(25)26)10-18(28-20)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,23,24)
• InChIKey: PFIBWWPIPKSWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-6-phenylthieno[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): 2.567315
• LogD (pH = 7.4): 3.4166374
• Log P: 3.4650137
• 摩尔折射率: 108.2954 cm^3
• 极化性: 42.881065 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: 3.9
• LOG S: -5.37
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4