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

• ChemBase编号: 223833
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1c(OC)cccc1)C(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccccc1OC)[nH]cn2)CC(C)C
• InChI: InChI=1S/C21H28N4O4/c1-13(2)11-16(20(26)29-4)24-21(27)25-10-9-15-18(23-12-22-15)19(25)14-7-5-6-8-17(14)28-3/h5-8,12-13,16,19H,9-11H2,1-4H3,(H,22,23)(H,24,27)/t16-,19?/m0/s1
• InChIKey: IYSAUJKPQMUFPV-UCFFOFKASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279743
• PubChem CID: 49652526

理论计算性质

• Acid pKa: 12.113614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4010965
• LogD (pH = 7.4): 1.9562324
• Log P: 1.9762312
• 摩尔折射率: 107.7766 cm^3
• 极化性: 41.912804 Å^3
• 极化表面积: 96.55 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