1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methylpiperazin-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 699715
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C15H23N5O3/c1-18-5-6-20(14(21)9-23-2)13(8-18)15(22)19-4-3-11-12(7-19)17-10-16-11/h10,13H,3-9H2,1-2H3,(H,16,17)
• InChIKey: VZPVAQPJQBOCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methylpiperazin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methylpiperazin-1-yl)-2-methoxyethanone
• 别名: 5-{[1-(methoxyacetyl)-4-methylpiperazin-2-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.942948
• LogD (pH = 7.4): -2.2784033
• Log P: -2.1609259
• 摩尔折射率: 84.551 cm^3
• 极化性: 32.483196 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.92
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3