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

• ChemBase编号: 221690
• 分子式: C21H28N4O5
• 平均质量: 416.47082
• 单一同位素质量: 416.20597002
• SMILES: C1(N(C(=O)N[C@H](C(=O)OC)C(C)C)CCc2c1[nH]cn2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]cn2
• InChI: InChI=1S/C21H28N4O5/c1-12(2)16(20(26)30-5)24-21(27)25-10-9-14-17(23-11-22-14)18(25)13-7-6-8-15(28-3)19(13)29-4/h6-8,11-12,16,18H,9-10H2,1-5H3,(H,22,23)(H,24,27)/t16-,18?/m0/s1
• InChIKey: PEIDLQFGFLMYJF-ATNAJCNCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277600
• PubChem CID: 42648872

理论计算性质

• Acid pKa: 12.10812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87681776
• LogD (pH = 7.4): 1.4319468
• Log P: 1.451945
• 摩尔折射率: 109.5618 cm^3
• 极化性: 42.619186 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