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

• ChemBase编号: 223307
• 分子式: C22H30N4O5
• 平均质量: 430.4974
• 单一同位素质量: 430.22162008
• SMILES: C1(N(C(=O)N[C@H](C(=O)OC)CC(C)C)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1cc(OC)ccc1OC)[nH]cn2)CC(C)C
• InChI: InChI=1S/C22H30N4O5/c1-13(2)10-17(21(27)31-5)25-22(28)26-9-8-16-19(24-12-23-16)20(26)15-11-14(29-3)6-7-18(15)30-4/h6-7,11-13,17,20H,8-10H2,1-5H3,(H,23,24)(H,25,28)/t17-,20?/m0/s1
• InChIKey: RTRXCFVUOVPMQV-DIMJTDRSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279217
• PubChem CID: 49652125

理论计算性质

• Acid pKa: 12.112934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2434324
• LogD (pH = 7.4): 1.7985617
• Log P: 1.8185599
• 摩尔折射率: 114.2398 cm^3
• 极化性: 44.450005 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 8
• 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