1-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)imidazolidin-2-one

• ChemBase编号: 441372
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c12c(ncn(c1=O)CCN1C(=O)NCC1)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(CCN1CCNC1=O)cn2
• InChI: InChI=1S/C13H16N4O2S/c1-8-9(2)20-11-10(8)12(18)17(7-15-11)6-5-16-4-3-14-13(16)19/h7H,3-6H2,1-2H3,(H,14,19)
• InChIKey: QZELZNXWPJBOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}ethyl)imidazolidin-2-one
• 别名: 5,6-dimethyl-3-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.224789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0177962
• LogD (pH = 7.4): 1.0182757
• Log P: 1.0182824
• 摩尔折射率: 78.054 cm^3
• 极化性: 28.113125 Å^3
• 极化表面积: 65.01 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: 0.45
• LOG S: -1.71
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3