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

• ChemBase编号: 222574
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C18H23N5O3/c1-11(2)14(17(24)26-3)22-18(25)23-9-7-12-15(21-10-20-12)16(23)13-6-4-5-8-19-13/h4-6,8,10-11,14,16H,7,9H2,1-3H3,(H,20,21)(H,22,25)/t14-,16?/m0/s1
• InChIKey: FROVKFMRLBSWEF-LBAUFKAWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278484
• PubChem CID: 42649040

理论计算性质

• Acid pKa: 12.073773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21020643
• LogD (pH = 7.4): 0.7637928
• Log P: 0.7832762
• 摩尔折射率: 94.0314 cm^3
• 极化性: 36.668648 Å^3
• 极化表面积: 100.21 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