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

• ChemBase编号: 221758
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2
• InChI: InChI=1S/C20H24N4O5/c1-11(2)16(19(25)27-3)23-20(26)24-7-6-13-17(22-9-21-13)18(24)12-4-5-14-15(8-12)29-10-28-14/h4-5,8-9,11,16,18H,6-7,10H2,1-3H3,(H,21,22)(H,23,26)/t16-,18?/m0/s1
• InChIKey: WVVVCQKQAJITIP-ATNAJCNCSA-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}-3-methylbutanoate
• 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]-3-methylbutanoate

登记号

• PubChem SID: 164277668
• PubChem CID: 42648890

理论计算性质

• Acid pKa: 12.107285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8149536
• LogD (pH = 7.4): 1.3704861
• Log P: 1.3905209
• 摩尔折射率: 102.4023 cm^3
• 极化性: 40.068928 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 5
• 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