(2S)-2-{[4-(2,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-phenylpropanoic acid

• ChemBase编号: 223663
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: C1(N(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N(CCc2c1[nH]cn2)C(=O)N[C@H](C(=O)O)Cc1ccccc1)OC
• InChI: InChI=1S/C24H26N4O5/c1-32-16-8-9-20(33-2)17(13-16)22-21-18(25-14-26-21)10-11-28(22)24(31)27-19(23(29)30)12-15-6-4-3-5-7-15/h3-9,13-14,19,22H,10-12H2,1-2H3,(H,25,26)(H,27,31)(H,29,30)/t19-,22?/m0/s1
• InChIKey: GFOMKWSOKCPWQB-YDNXMHBPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[4-(2,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[4-(2,5-dimethoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-3-phenylpropanoic acid

登记号

• PubChem SID: 164279573
• PubChem CID: 49652398

理论计算性质

• Acid pKa: 3.3532815
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7117902
• LogD (pH = 7.4): -0.45945832
• Log P: 0.7777758
• 摩尔折射率: 120.4161 cm^3
• 极化性: 46.41179 Å^3
• 极化表面积: 116.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds