2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

• ChemBase编号: 61056
• 分子式: C11H9N5O3
• 平均质量: 259.22086
• 单一同位素质量: 259.07053917
• SMILES: n12c(nc(n2)C)ncc2c1ccn(c2=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c(c1=O)cnc1n2nc(n1)C
• InChI: InChI=1S/C11H9N5O3/c1-6-13-11-12-4-7-8(16(11)14-6)2-3-15(10(7)19)5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
• InChIKey: XPYZHXFUWFZFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; 2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• IUPAC传统名: {4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; {4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• 别名: 2-(2-methyl-6-oxopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-yl)acetic acid; (2-Methyl-6-oxopyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-7(6H)-yl)acetic acid

登记号

• MDL号: MFCD13176425
• PubChem SID: 162026797
• PubChem CID: 28935048

理论计算性质

• Acid pKa: 2.7939646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5855036
• LogD (pH = 7.4): -3.4827073
• Log P: 0.06822214
• 摩尔折射率: 76.4659 cm^3
• 极化性: 23.285467 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 2
• 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