methyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}acetate

• ChemBase编号: 221406
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2
• InChI: InChI=1S/C17H18N4O5/c1-24-14(22)7-18-17(23)21-5-4-11-15(20-8-19-11)16(21)10-2-3-12-13(6-10)26-9-25-12/h2-3,6,8,16H,4-5,7,9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: GDIYQIUQBDAMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}acetate
• IUPAC传统名: methyl 2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]acetate

登记号

• PubChem SID: 164277316
• PubChem CID: 42648801

理论计算性质

• Acid pKa: 12.112975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6413058
• LogD (pH = 7.4): -0.085773245
• Log P: -0.0657385
• 摩尔折射率: 88.9128 cm^3
• 极化性: 34.584457 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 4
• 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