13-amino-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid

• ChemBase编号: 123144
• 分子式: C11H8N4O2
• 平均质量: 228.20682
• 单一同位素质量: 228.06472552
• SMILES: n12c(nc3c2cccc3)ncc(c1N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1N)c1ccccc1n2
• InChI: InChI=1S/C11H8N4O2/c12-9-6(10(16)17)5-13-11-14-7-3-1-2-4-8(7)15(9)11/h1-5H,12H2,(H,16,17)
• InChIKey: PYEDAIXBHFQFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-amino-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
• IUPAC传统名: 13-amino-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
• 别名: 4-aminobenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid

登记号

• PubChem SID: 162217497
• PubChem CID: 16641385

理论计算性质

• Acid pKa: 4.4160724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35455024
• LogD (pH = 7.4): -2.1093588
• Log P: 0.59881145
• 摩尔折射率: 61.9552 cm^3
• 极化性: 23.388315 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true