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

• ChemBase编号: 221603
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1ccc(cc1)OC)[nH]cn2
• InChI: InChI=1S/C20H26N4O4/c1-12(2)16(19(25)28-4)23-20(26)24-10-9-15-17(22-11-21-15)18(24)13-5-7-14(27-3)8-6-13/h5-8,11-12,16,18H,9-10H2,1-4H3,(H,21,22)(H,23,26)/t16-,18?/m0/s1
• InChIKey: RKGNDVWPDVRQDT-ATNAJCNCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277513
• PubChem CID: 42648851

理论计算性质

• Acid pKa: 12.111963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.034042
• LogD (pH = 7.4): 1.5895809
• Log P: 1.6096163
• 摩尔折射率: 103.0986 cm^3
• 极化性: 40.07745 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6
• 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