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

• ChemBase编号: 620940
• 分子式: C16H13ClN4OS
• 平均质量: 344.81862
• 单一同位素质量: 344.04985974
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)cc(cc3)Cl)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)Cc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C16H13ClN4OS/c1-2-10-6-11-15(23-10)18-8-21(16(11)22)7-14-19-12-4-3-9(17)5-13(12)20-14/h3-6,8H,2,7H2,1H3,(H,19,20)
• InChIKey: VRSTUNKQADYHBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.096583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.116325
• LogD (pH = 7.4): 3.6576304
• Log P: 3.6732278
• 摩尔折射率: 91.297 cm^3
• 极化性: 34.898933 Å^3
• 极化表面积: 61.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.55
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3