1-methyl-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 645812
• 分子式: C11H12N4OS
• 平均质量: 248.30418
• 单一同位素质量: 248.07318202
• SMILES: c1(N2CC(=O)N(CC2)C)c2c(ncn1)scc2
• Canonical SMILES: O=C1CN(CCN1C)c1ncnc2c1ccs2
• InChI: InChI=1S/C11H12N4OS/c1-14-3-4-15(6-9(14)16)10-8-2-5-17-11(8)13-7-12-10/h2,5,7H,3-4,6H2,1H3
• InChIKey: WZDMSGJGJKLZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-methyl-4-thieno[2,3-d]pyrimidin-4-yl-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.94247067
• Log P: 0.9425916
• 摩尔折射率: 66.4883 cm^3
• 极化性: 24.913376 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 18.544945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93309546

Provided by Chembridge

• Log P: 1.08
• LOG S: -1.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0