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

• ChemBase编号: 222613
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: C1(N(C(=O)NCCC(=O)OC)CCc2c1[nH]cn2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)CCNC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]cn2
• InChI: InChI=1S/C19H24N4O5/c1-26-14-6-4-5-12(18(14)28-3)17-16-13(21-11-22-16)8-10-23(17)19(25)20-9-7-15(24)27-2/h4-6,11,17H,7-10H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: YRFCKAIZVHKXLB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278523
• PubChem CID: 42649049

理论计算性质

• Acid pKa: 12.114279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34242895
• LogD (pH = 7.4): 0.21270013
• Log P: 0.23269823
• 摩尔折射率: 100.7717 cm^3
• 极化性: 38.956024 Å^3
• 极化表面积: 105.78 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