11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase编号: 61062
• 分子式: C9H8N6O
• 平均质量: 216.19942
• 单一同位素质量: 216.07595891
• SMILES: n12c(nc(n2)C)ncc2c1ccn(c2=O)N
• Canonical SMILES: Cc1nn2c(n1)ncc1c2ccn(c1=O)N
• InChI: InChI=1S/C9H8N6O/c1-5-12-9-11-4-6-7(15(9)13-5)2-3-14(10)8(6)16/h2-4H,10H2,1H3
• InChIKey: ZZKQDJNCCBTUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one; 11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC传统名: 11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one; 11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• 别名: 7-Amino-2-methylpyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-6(7H)-one; 7-amino-2-methylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one

登记号

• MDL号: MFCD09430987
• PubChem SID: 162026803
• PubChem CID: 16766931

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14163172
• LogD (pH = 7.4): 0.14293006
• Log P: 0.14294663
• 摩尔折射率: 69.9687 cm^3
• 极化性: 20.412659 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false