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

• ChemBase编号: 763182
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: n1(c(=O)c2c(nc1)scc2)C(c1c([nH]nc1C)C)C
• Canonical SMILES: Cc1[nH]nc(c1C(n1cnc2c(c1=O)ccs2)C)C
• InChI: InChI=1S/C13H14N4OS/c1-7-11(8(2)16-15-7)9(3)17-6-14-12-10(13(17)18)4-5-19-12/h4-6,9H,1-3H3,(H,15,16)
• InChIKey: FAYKDJUBDBVWDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6673735
• LogD (pH = 7.4): 1.6709734
• Log P: 1.6710194
• 摩尔折射率: 76.5218 cm^3
• 极化性: 27.314047 Å^3
• 极化表面积: 61.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.38
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2