1-[2-(dimethylamino)ethyl]-5-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 373252
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c12c(nc(nc1ccs2)C)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNc2nc(C)nc3c2scc3)CCC1=O)C
• InChI: InChI=1S/C17H25N5OS/c1-12-19-14-7-11-24-16(14)17(20-12)18-8-6-13-4-5-15(23)22(13)10-9-21(2)3/h7,11,13H,4-6,8-10H2,1-3H3,(H,18,19,20)
• InChIKey: GFMCGRAKTLPJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-5-{2-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.305645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3612928
• LogD (pH = 7.4): 0.513091
• Log P: 1.6137524
• 摩尔折射率: 98.5624 cm^3
• 极化性: 38.033512 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.26
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7