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

• ChemBase编号: 735273
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(N2CC(=O)N(Cc3ccc(cc3)OC)CC2)c2c(ncn1)scc2
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1ncnc2c1ccs2
• InChI: InChI=1S/C18H18N4O2S/c1-24-14-4-2-13(3-5-14)10-21-7-8-22(11-16(21)23)17-15-6-9-25-18(15)20-12-19-17/h2-6,9,12H,7-8,10-11H2,1H3
• InChIKey: HURMZALWSAFPEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.9

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.463537
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4998975
• LogD (pH = 7.4): 2.5092726
• Log P: 2.5093935
• 摩尔折射率: 97.5641 cm^3
• 极化性: 36.999878 Å^3
• 极化表面积: 58.56 Å^2