methyl (6S)-4,4-dimethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate dihydrochloride

• ChemBase编号: 190653
• 分子式: C10H17Cl2N3O2
• 平均质量: 282.16688
• 单一同位素质量: 281.06978216
• SMILES: c12c(C[C@H](NC1(C)C)C(=O)OC)[nH]cn2.Cl.Cl
• Canonical SMILES: COC(=O)[C@H]1NC(C)(C)c2c(C1)[nH]cn2.Cl.Cl
• InChI: InChI=1S/C10H15N3O2.2ClH/c1-10(2)8-6(11-5-12-8)4-7(13-10)9(14)15-3;;/h5,7,13H,4H2,1-3H3,(H,11,12);2*1H/t7-;;/m0../s1
• InChIKey: ZTBUQTYTVWCFPQ-KLXURFKVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (6S)-4,4-dimethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate dihydrochloride
• IUPAC传统名: methyl (6S)-4,4-dimethyl-1H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate dihydrochloride

登记号

• PubChem SID: 164246563
• PubChem CID: 52993704

理论计算性质

• Acid pKa: 12.34848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41508624
• LogD (pH = 7.4): 0.050042152
• Log P: 0.063148454
• 摩尔折射率: 54.8423 cm^3
• 极化性: 21.614841 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds