methyl (2S)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 221726
• 分子式: C20H24N4O5S
• 平均质量: 432.49336
• 单一同位素质量: 432.14674089
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCSC)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2
• InChI: InChI=1S/C20H24N4O5S/c1-27-19(25)14(6-8-30-2)23-20(26)24-7-5-13-17(22-10-21-13)18(24)12-3-4-15-16(9-12)29-11-28-15/h3-4,9-10,14,18H,5-8,11H2,1-2H3,(H,21,22)(H,23,26)/t14-,18?/m0/s1
• InChIKey: SUBBBFBYXBEEFD-PIVQAISJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164277636
• PubChem CID: 42648882

理论计算性质

• Acid pKa: 12.1136875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5788868
• LogD (pH = 7.4): 1.1344194
• Log P: 1.1544541
• 摩尔折射率: 110.4954 cm^3
• 极化性: 43.13396 Å^3
• 极化表面积: 105.78 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