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

• ChemBase编号: 785953
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: c12c(ncn(c1=O)CCn1nccc1)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)CCn1cccn1
• InChI: InChI=1S/C13H14N4OS/c1-2-10-8-11-12(19-10)14-9-16(13(11)18)6-7-17-5-3-4-15-17/h3-5,8-9H,2,6-7H2,1H3
• InChIKey: DMNKSJJWJMTVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[2-(1H-pyrazol-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-[2-(pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-3-[2-(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): 2.2140021
• LogD (pH = 7.4): 2.2148552
• Log P: 2.2148662
• 摩尔折射率: 86.6345 cm^3
• 极化性: 27.393017 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.49
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4