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

• ChemBase编号: 222649
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: C1(N(C(=O)N[C@H](C(=O)OC)C)CCc2c1[nH]cn2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]cn2)C
• InChI: InChI=1S/C19H24N4O5/c1-11(18(24)28-4)22-19(25)23-9-8-13-15(21-10-20-13)16(23)12-6-5-7-14(26-2)17(12)27-3/h5-7,10-11,16H,8-9H2,1-4H3,(H,20,21)(H,22,25)/t11-,16?/m0/s1
• InChIKey: MRXHSADXSCMAEH-CHPOKUKFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278559
• PubChem CID: 42649058

理论计算性质

• Acid pKa: 12.112053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.010677432
• LogD (pH = 7.4): 0.5444516
• Log P: 0.5644497
• 摩尔折射率: 100.5662 cm^3
• 极化性: 38.956024 Å^3
• 极化表面积: 105.78 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