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

• ChemBase编号: 435848
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c12c(c(nc(n1)C)NCCN1C(=O)NCC1)ccs2
• Canonical SMILES: Cc1nc(NCCN2CCNC2=O)c2c(n1)scc2
• InChI: InChI=1S/C12H15N5OS/c1-8-15-10(9-2-7-19-11(9)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: JXTSKZFCFCLBLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.564616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92073333
• LogD (pH = 7.4): 1.0544196
• Log P: 1.0564253
• 摩尔折射率: 75.0414 cm^3
• 极化性: 27.82359 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: -3.03
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4