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

• ChemBase编号: 222718
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: C1(N(C(=O)NCCCC(=O)OC)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)CCCNC(=O)N1CCc2c(C1c1cc(OC)ccc1OC)[nH]cn2
• InChI: InChI=1S/C20H26N4O5/c1-27-13-6-7-16(28-2)14(11-13)19-18-15(22-12-23-18)8-10-24(19)20(26)21-9-4-5-17(25)29-3/h6-7,11-12,19H,4-5,8-10H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: VNENVYDQPMUVLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278628
• PubChem CID: 42649069

理论计算性质

• Acid pKa: 12.114433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05376812
• LogD (pH = 7.4): 0.5013613
• Log P: 0.52135944
• 摩尔折射率: 105.5267 cm^3
• 极化性: 40.784664 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 8
• 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