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

• ChemBase编号: 221516
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CC(C)C)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2)CC(C)C
• InChI: InChI=1S/C21H26N4O5/c1-12(2)8-15(20(26)28-3)24-21(27)25-7-6-14-18(23-10-22-14)19(25)13-4-5-16-17(9-13)30-11-29-16/h4-5,9-10,12,15,19H,6-8,11H2,1-3H3,(H,22,23)(H,24,27)/t15-,19?/m0/s1
• InChIKey: FHIWAZQJPMPGNS-FUKCDUGKSA-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-methylpentanoate
• 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-methylpentanoate

登记号

• PubChem SID: 164277426
• PubChem CID: 42648827

理论计算性质

• Acid pKa: 12.114206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1815686
• LogD (pH = 7.4): 1.7371012
• Log P: 1.7571359
• 摩尔折射率: 107.0803 cm^3
• 极化性: 41.89983 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