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

• ChemBase编号: 221458
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1c(OC)cccc1)C(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccccc1OC)[nH]cn2
• InChI: InChI=1S/C20H26N4O4S/c1-27-16-7-5-4-6-13(16)18-17-14(21-12-22-17)8-10-24(18)20(26)23-15(9-11-29-3)19(25)28-2/h4-7,12,15,18H,8-11H2,1-3H3,(H,21,22)(H,23,26)/t15-,18?/m0/s1
• InChIKey: BCRJAWIOWBIOSP-BUSXIPJBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277368
• PubChem CID: 42648814

理论计算性质

• Acid pKa: 12.113285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79841465
• LogD (pH = 7.4): 1.3535507
• Log P: 1.3735493
• 摩尔折射率: 111.1917 cm^3
• 极化性: 43.14272 Å^3
• 极化表面积: 96.55 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