11-amino-2,3,7,8,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase编号: 124657
• 分子式: C8H6N6O
• 平均质量: 202.17284
• 单一同位素质量: 202.06030884
• SMILES: c12c(n3c(nn2)ccn3)ccn(c1=O)N
• Canonical SMILES: Nn1ccc2c(c1=O)nnc1n2ncc1
• InChI: InChI=1S/C8H6N6O/c9-13-4-2-5-7(8(13)15)12-11-6-1-3-10-14(5)6/h1-4H,9H2
• InChIKey: BZPWADRDRDMHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-amino-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC传统名: 11-amino-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• 别名: 7-aminopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-6(7H)-one

登记号

• PubChem SID: 162219010
• PubChem CID: 43839791

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96735156
• LogD (pH = 7.4): -0.9664492
• Log P: -0.96643764
• 摩尔折射率: 65.0043 cm^3
• 极化性: 18.665081 Å^3
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true