3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 609317
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: c12c(=O)n(cnc1scc2)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C13H14N4OS/c1-9-7-10(2)17(15-9)5-4-16-8-14-12-11(13(16)18)3-6-19-12/h3,6-8H,4-5H2,1-2H3
• InChIKey: JATYPGFAVMMXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4514503
• LogD (pH = 7.4): 1.4553187
• Log P: 1.4553682
• 摩尔折射率: 86.7954 cm^3
• 极化性: 27.317308 Å^3
• 极化表面积: 50.49 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: 0
• Log P: 1.48
• LOG S: -2.47
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3