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

• ChemBase编号: 222666
• 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)c1ccncc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2
• InChI: InChI=1S/C18H23N5O3/c1-11(2)14(17(24)26-3)22-18(25)23-9-6-13-15(21-10-20-13)16(23)12-4-7-19-8-5-12/h4-5,7-8,10-11,14,16H,6,9H2,1-3H3,(H,20,21)(H,22,25)/t14-,16?/m0/s1
• InChIKey: XOKKHASNEUDXDR-LBAUFKAWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278576
• PubChem CID: 42649061

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 12.109702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13174218
• LogD (pH = 7.4): 0.52802604
• Log P: 0.5496151
• 摩尔折射率: 94.4785 cm^3
• 极化性: 36.667465 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds