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

• ChemBase编号: 358694
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: N1(c2c3c(ncn2)scc3)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)c1ncnc2c1ccs2
• InChI: InChI=1S/C18H18N4O2S/c1-12-18(23)22(13-3-5-14(24-2)6-4-13)9-8-21(12)16-15-7-10-25-17(15)20-11-19-16/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: JQLIAFVPIOWSGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369851
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0026753
• LogD (pH = 7.4): 3.011529
• Log P: 3.011643
• 摩尔折射率: 97.223 cm^3
• 极化性: 36.989746 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3