1-{13-methyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-12-yl}ethan-1-one

• ChemBase编号: 122760
• 分子式: C13H11N3O
• 平均质量: 225.24594
• 单一同位素质量: 225.09021199
• SMILES: c12n(c(c(cn2)C(=O)C)C)c2c(n1)cccc2
• Canonical SMILES: CC(=O)c1cnc2n(c1C)c1ccccc1n2
• InChI: InChI=1S/C13H11N3O/c1-8-10(9(2)17)7-14-13-15-11-5-3-4-6-12(11)16(8)13/h3-7H,1-2H3
• InChIKey: KPZYFTNCMGRAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{13-methyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}ethan-1-one
• IUPAC传统名: 1-{13-methyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}ethanone
• 别名: 1-(4-methylbenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)ethanone

登记号

• PubChem SID: 162217113
• PubChem CID: 16641386

理论计算性质

• Acid pKa: 15.652984
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96781
• LogD (pH = 7.4): 0.969214
• Log P: 0.96923196
• 摩尔折射率: 66.2978 cm^3
• 极化性: 25.424915 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true