4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-ol

• ChemBase编号: 122710
• 分子式: C12H12N4O
• 平均质量: 228.24988
• 单一同位素质量: 228.10111102
• SMILES: n12c(c3c(n1)nc(cc3C)C)nc(cc2O)C
• Canonical SMILES: Cc1cc(C)c2c(n1)nn1c2nc(cc1O)C
• InChI: InChI=1S/C12H12N4O/c1-6-4-7(2)13-11-10(6)12-14-8(3)5-9(17)16(12)15-11/h4-5,17H,1-3H3
• InChIKey: FVVFPWTXKHZMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaen-6-ol
• IUPAC传统名: 4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaen-6-ol
• 别名: 2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-ol

登记号

• PubChem SID: 162217063
• PubChem CID: 1943099

理论计算性质

• Acid pKa: 8.40161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6969832
• LogD (pH = 7.4): 1.6569574
• Log P: 1.6975193
• 摩尔折射率: 74.7261 cm^3
• 极化性: 24.241863 Å^3
• 极化表面积: 63.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true