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

• ChemBase编号: 222635
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cc(OC)ccc1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)N1CCc2c(C1c1cccc(c1)OC)[nH]cn2
• InChI: InChI=1S/C19H24N4O4/c1-26-14-6-3-5-13(11-14)18-17-15(21-12-22-17)8-10-23(18)19(25)20-9-4-7-16(24)27-2/h3,5-6,11-12,18H,4,7-10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: OGDMPWIUSPYXAT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278545
• PubChem CID: 42649054

理论计算性质

• Acid pKa: 12.1168585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10346325
• LogD (pH = 7.4): 0.65899605
• Log P: 0.6790307
• 摩尔折射率: 99.0635 cm^3
• 极化性: 38.243378 Å^3
• 极化表面积: 96.55 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