(2S)-2-{[4-(2,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-methylbutanoic acid

• ChemBase编号: 222892
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: C1(N(C(=O)N[C@H](C(=O)O)C(C)C)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N(CCc2c1[nH]cn2)C(=O)N[C@H](C(=O)O)C(C)C)OC
• InChI: InChI=1S/C20H26N4O5/c1-11(2)16(19(25)26)23-20(27)24-8-7-14-17(22-10-21-14)18(24)13-9-12(28-3)5-6-15(13)29-4/h5-6,9-11,16,18H,7-8H2,1-4H3,(H,21,22)(H,23,27)(H,25,26)/t16-,18?/m0/s1
• InChIKey: PFJIICOIIFTXSU-ATNAJCNCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278802
• PubChem CID: 45490550

理论计算性质

• Acid pKa: 3.294733
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.059046805
• LogD (pH = 7.4): -1.2299004
• Log P: 0.0064696753
• 摩尔折射率: 104.7927 cm^3
• 极化性: 40.54056 Å^3
• 极化表面积: 116.78 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