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

• ChemBase编号: 222250
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)N1CCc2c(C1c1cc(OC)cc(c1)OC)[nH]cn2
• InChI: InChI=1S/C19H24N4O5/c1-26-13-8-12(9-14(10-13)27-2)18-17-15(21-11-22-17)5-7-23(18)19(25)20-6-4-16(24)28-3/h8-11,18H,4-7H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: FSTZQJLQKPWSJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278160
• PubChem CID: 42648981

理论计算性质

• Acid pKa: 12.116375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34286228
• LogD (pH = 7.4): 0.21266413
• Log P: 0.23269823
• 摩尔折射率: 100.7717 cm^3
• 极化性: 38.954338 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