5-[({2-methylthieno[2,3-d]pyrimidin-4-yl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 752187
• 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(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CC(N(c1nc(C)nc2c1ccs2)CC1CCC(=O)N1)C
• InChI: InChI=1S/C15H20N4OS/c1-9(2)19(8-11-4-5-13(20)18-11)14-12-6-7-21-15(12)17-10(3)16-14/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,20)
• InChIKey: QYOOQGLCUDJXAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5757227
• LogD (pH = 7.4): 2.6756613
• Log P: 2.6771
• 摩尔折射率: 84.508 cm^3
• 极化性: 32.17762 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.31
• LOG S: -3.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4