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

• ChemBase编号: 221729
• 分子式: C21H28N4O5
• 平均质量: 416.47082
• 单一同位素质量: 416.20597002
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1cc(OC)cc(c1)OC)[nH]cn2
• InChI: InChI=1S/C21H28N4O5/c1-12(2)17(20(26)30-5)24-21(27)25-7-6-16-18(23-11-22-16)19(25)13-8-14(28-3)10-15(9-13)29-4/h8-12,17,19H,6-7H2,1-5H3,(H,22,23)(H,24,27)/t17-,19?/m0/s1
• InChIKey: QARYAASWXMKEDJ-KKFHFHRHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277639
• PubChem CID: 42648884

理论计算性质

• Acid pKa: 12.110066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87638444
• LogD (pH = 7.4): 1.4319108
• Log P: 1.451945
• 摩尔折射率: 109.5618 cm^3
• 极化性: 42.61749 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