methyl 5-cyano-2-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 377030
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-5-4-6-22-18(14)13-24-7-9-25(10-8-24)19-16(12-21)11-17(15(2)23-19)20(26)27-3/h4-6,11H,7-10,13H2,1-3H3
• InChIKey: BYGNHKRIYQKQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6515548
• LogD (pH = 7.4): 2.3733766
• Log P: 2.3978317
• 摩尔折射率: 104.0064 cm^3
• 极化性: 39.059383 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.91
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 5