2-{11-oxo-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-yl}acetic acid

• ChemBase编号: 122962
• 分子式: C12H11N3O3
• 平均质量: 245.23404
• 单一同位素质量: 245.08004123
• SMILES: c12n(CC(C(=O)N1)CC(=O)O)c1c(n2)cccc1
• Canonical SMILES: OC(=O)CC1Cn2c(NC1=O)nc1c2cccc1
• InChI: InChI=1S/C12H11N3O3/c16-10(17)5-7-6-15-9-4-2-1-3-8(9)13-12(15)14-11(7)18/h1-4,7H,5-6H2,(H,16,17)(H,13,14,18)
• InChIKey: ULHXWJCMBYFRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{11-oxo-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-12-yl}acetic acid
• IUPAC传统名: {11-oxo-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-12-yl}acetic acid
• 别名: 2-(2-oxo-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)acetic acid

登记号

• PubChem SID: 162217315
• PubChem CID: 42648466

理论计算性质

• Acid pKa: 4.129394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38908172
• LogD (pH = 7.4): -2.080253
• Log P: 0.8834095
• 摩尔折射率: 63.1827 cm^3
• 极化性: 24.856886 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true