4-[2-(2-oxoimidazolidin-1-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 429911
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(ncn(c1=O)CCN1C(=O)NCC1)sc1c2CCCC1
• Canonical SMILES: O=C1NCCN1CCn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C15H18N4O2S/c20-14-12-10-3-1-2-4-11(10)22-13(12)17-9-19(14)8-7-18-6-5-16-15(18)21/h9H,1-8H2,(H,16,21)
• InChIKey: MREPHYODLRKHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-oxoimidazolidin-1-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(2-oxoimidazolidin-1-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-oxoimidazolidin-1-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.127208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.443247
• LogD (pH = 7.4): 1.4436876
• Log P: 1.4436939
• 摩尔折射率: 85.3768 cm^3
• 极化性: 31.054655 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: 1.07
• LOG S: -2.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3