1-(2-methoxyphenyl)-4-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 610702
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: N1(C(=O)CC(Nc2c3c(nc(n2)C)scc3)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)Nc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H18N4O2S/c1-11-19-17(13-7-8-25-18(13)20-11)21-12-9-16(23)22(10-12)14-5-3-4-6-15(14)24-2/h3-8,12H,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: NOHADSNRQNBZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.653292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.560722
• LogD (pH = 7.4): 2.6859484
• Log P: 2.687809
• 摩尔折射率: 97.4883 cm^3
• 极化性: 36.915203 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.91
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4