1,4-dimethyl (2S)-2-{[4-(2-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}butanedioate

• ChemBase编号: 222460
• 分子式: C20H24N4O6
• 平均质量: 416.42776
• 单一同位素质量: 416.16958451
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1c(OC)cccc1)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccccc1OC)[nH]cn2
• InChI: InChI=1S/C20H24N4O6/c1-28-15-7-5-4-6-12(15)18-17-13(21-11-22-17)8-9-24(18)20(27)23-14(19(26)30-3)10-16(25)29-2/h4-7,11,14,18H,8-10H2,1-3H3,(H,21,22)(H,23,27)/t14-,18?/m0/s1
• InChIKey: ROCSHYCZQWOUAG-PIVQAISJSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl (2S)-2-{[4-(2-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}butanedioate
• IUPAC传统名: 1,4-dimethyl (2S)-2-[4-(2-methoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]butanedioate

登记号

• PubChem SID: 164278370
• PubChem CID: 42649018

理论计算性质

• Acid pKa: 12.093423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34893158
• LogD (pH = 7.4): 0.20620404
• Log P: 0.22620316
• 摩尔折射率: 104.9075 cm^3
• 极化性: 40.924847 Å^3
• 极化表面积: 122.85 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