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

• ChemBase编号: 472545
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c2c(nc(n1)C)scc2)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C15H20N4OS/c1-4-19-9-11(7-13(19)20)8-18(3)14-12-5-6-21-15(12)17-10(2)16-14/h5-6,11H,4,7-9H2,1-3H3
• InChIKey: ZTMUAUDUFTVINE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0382597
• LogD (pH = 7.4): 2.1514118
• Log P: 2.1530669
• 摩尔折射率: 85.3249 cm^3
• 极化性: 32.17768 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4