11-amino-8-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: 61060
• 分子式: C9H8N6O
• 平均质量: 216.19942
• 单一同位素质量: 216.07595891
• SMILES: c12c(n3c(nc2C)ncn3)ccn(c1=O)N
• Canonical SMILES: Cc1nc2ncnn2c2c1c(=O)n(N)cc2
• InChI: InChI=1S/C9H8N6O/c1-5-7-6(2-3-14(10)8(7)16)15-9(13-5)11-4-12-15/h2-4H,10H2,1H3
• InChIKey: WLICMSLNRZQMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-amino-8-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-8-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-8-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-8-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-5-methylpyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-6(7H)-one; 7-amino-5-methylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one

登记号

• MDL号: MFCD15203750
• PubChem SID: 162026801
• PubChem CID: 45588716

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68299216
• LogD (pH = 7.4): -0.68158585
• Log P: -0.6815679
• 摩尔折射率: 69.9358 cm^3
• 极化性: 20.414415 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