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

• ChemBase编号: 224025
• 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)c1ccc(cc1)OC)C(=O)NCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCNC(=O)N1CCc2c(C1c1ccc(cc1)OC)[nH]cn2
• InChI: InChI=1S/C21H28N4O4/c1-28-16-9-7-15(8-10-16)20-19-17(23-14-24-19)11-13-25(20)21(27)22-12-5-3-4-6-18(26)29-2/h7-10,14,20H,3-6,11-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: AYTTUSYHJYFDLS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279935
• PubChem CID: 49652674

理论计算性质

• Acid pKa: 12.117054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99259377
• LogD (pH = 7.4): 1.5481328
• Log P: 1.568168
• 摩尔折射率: 108.2655 cm^3
• 极化性: 41.912525 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 9
• 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