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

• ChemBase编号: 856719
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(c2c(nc(n1)C)ccs2)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)Nc1nc(C)nc2c1scc2
• InChI: InChI=1S/C13H16N4OS/c1-3-17-7-9(6-11(17)18)16-13-12-10(4-5-19-12)14-8(2)15-13/h4-5,9H,3,6-7H2,1-2H3,(H,14,15,16)
• InChIKey: LCZDEWAWGZWACP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.32303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5301112
• LogD (pH = 7.4): 1.6141294
• Log P: 1.615314
• 摩尔折射率: 75.6715 cm^3
• 极化性: 29.147488 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3