3-{11,13-dimethyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid

• ChemBase编号: 246139
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c12n(c(c(c(n1)C)CCC(=O)O)C)c1c(n2)cccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)c1ccccc1n2
• InChI: InChI=1S/C15H15N3O2/c1-9-11(7-8-14(19)20)10(2)18-13-6-4-3-5-12(13)17-15(18)16-9/h3-6H,7-8H2,1-2H3,(H,19,20)
• InChIKey: YLPRUAHJQOJRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{11,13-dimethyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid
• IUPAC传统名: 3-{11,13-dimethyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid
• 别名: 3-(2,4-dimethylpyrimido[1,2-a]benzimidazol-3-yl)propanoic acid

登记号

• MDL号: MFCD06660793
• PubChem SID: 164302049
• PubChem CID: 4961907

理论计算性质

• Acid pKa: 4.4658995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48805854
• LogD (pH = 7.4): -1.2630327
• Log P: 1.3663511
• 摩尔折射率: 76.3951 cm^3
• 极化性: 29.470562 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.35

产品相关信息

• 纯度: 95%