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

• ChemBase编号: 221452
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)N[C@H](C(=O)OC)[C@@H](CC)C)C(c2c(nc[nH]2)CC1)c1cc(OC)ccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1cccc(c1)OC)[nH]cn2)C
• InChI: InChI=1S/C21H28N4O4/c1-5-13(2)17(20(26)29-4)24-21(27)25-10-9-16-18(23-12-22-16)19(25)14-7-6-8-15(11-14)28-3/h6-8,11-13,17,19H,5,9-10H2,1-4H3,(H,22,23)(H,24,27)/t13-,17+,19?/m1/s1
• InChIKey: PLYWYHNJVHERHO-XHNGYCAMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277362
• PubChem CID: 42648813

理论计算性质

• Acid pKa: 12.112339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4786174
• LogD (pH = 7.4): 2.0341501
• Log P: 2.054185
• 摩尔折射率: 107.6996 cm^3
• 极化性: 41.912563 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