1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 382635
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCN1C(=O)NCC1
• Canonical SMILES: Cc1c(C)sc2c1c(NCCN1CCNC1=O)ncn2
• InChI: InChI=1S/C13H17N5OS/c1-8-9(2)20-12-10(8)11(16-7-17-12)14-3-5-18-6-4-15-13(18)19/h7H,3-6H2,1-2H3,(H,15,19)(H,14,16,17)
• InChIKey: ASKNRNVKTMEMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.61778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.474844
• LogD (pH = 7.4): 1.4837693
• Log P: 1.4838846
• 摩尔折射率: 80.5145 cm^3
• 极化性: 29.57107 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: 1.96
• LOG S: -3.0
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4