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

• ChemBase编号: 371846
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c12c(nc(nc1ccs2)C)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C12H15N5OS/c1-8-15-9-2-7-19-10(9)11(16-8)13-3-5-17-6-4-14-12(17)18/h2,7H,3-6H2,1H3,(H,14,18)(H,13,15,16)
• InChIKey: NDKUREYFVKWLCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99862593
• LogD (pH = 7.4): 1.088364
• Log P: 1.0896381
• 摩尔折射率: 74.7168 cm^3
• 极化性: 28.458172 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.12
• LOG S: -2.3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4