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

• ChemBase编号: 222687
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: N1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)C(c2c(nc[nH]2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc(c(c1)OC)OC)[nH]cn2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O5/c1-32-20-10-9-17(14-21(20)33-2)23-22-18(26-15-27-22)11-12-29(23)25(31)28-19(24(30)34-3)13-16-7-5-4-6-8-16/h4-10,14-15,19,23H,11-13H2,1-3H3,(H,26,27)(H,28,31)/t19-,23?/m0/s1
• InChIKey: LSSGDFFBBCHNRF-HSTJUUNISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278597
• PubChem CID: 42649064

理论计算性质

• Acid pKa: 12.108714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6452088
• LogD (pH = 7.4): 2.2007413
• Log P: 2.220776
• 摩尔折射率: 125.1852 cm^3
• 极化性: 48.497566 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds