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

• ChemBase编号: 223451
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(nc[nH]2)CC1)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1ccccc1)[nH]cn2
• InChI: InChI=1S/C19H24N4O3/c1-12(2)15(18(24)26-3)22-19(25)23-10-9-14-16(21-11-20-14)17(23)13-7-5-4-6-8-13/h4-8,11-12,15,17H,9-10H2,1-3H3,(H,20,21)(H,22,25)/t15-,17?/m0/s1
• InChIKey: NTCSKMNSHZGRHR-MYJWUSKBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279361
• PubChem CID: 49652237

理论计算性质

• Acid pKa: 12.113604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1917131
• LogD (pH = 7.4): 1.7472522
• Log P: 1.7672875
• 摩尔折射率: 96.6354 cm^3
• 极化性: 37.542046 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 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