methyl (2S)-3-phenyl-2-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}propanoate

• ChemBase编号: 221563
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: N1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2)Cc1ccccc1
• InChI: InChI=1S/C22H23N5O3/c1-30-21(28)18(13-15-5-3-2-4-6-15)26-22(29)27-12-9-17-19(25-14-24-17)20(27)16-7-10-23-11-8-16/h2-8,10-11,14,18,20H,9,12-13H2,1H3,(H,24,25)(H,26,29)/t18-,20?/m0/s1
• InChIKey: AGGDSGDVZDJODM-LROBGIAVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-phenyl-2-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}propanoate
• IUPAC传统名: methyl (2S)-3-phenyl-2-[4-(pyridin-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]propanoate

登记号

• PubChem SID: 164277473
• PubChem CID: 42648841

理论计算性质

• Acid pKa: 12.108231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63708895
• LogD (pH = 7.4): 1.2968571
• Log P: 1.3184462
• 摩尔折射率: 110.1019 cm^3
• 极化性: 42.550297 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6
• 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