2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-6-(2-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 504425
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(nc(cc1C1CCN(CC1)CCOC)c1c(C)cccc1)N)C#N
• Canonical SMILES: COCCN1CCC(CC1)c1cc(nc(c1C#N)N)c1ccccc1C
• InChI: InChI=1S/C21H26N4O/c1-15-5-3-4-6-17(15)20-13-18(19(14-22)21(23)24-20)16-7-9-25(10-8-16)11-12-26-2/h3-6,13,16H,7-12H2,1-2H3,(H2,23,24)
• InChIKey: PGRVTJUVXDKPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-6-(2-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-6-(2-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-6-(2-methylphenyl)nicotinonitrile

理论计算性质

JChem

• LogD (pH = 5.5): 0.45187023
• LogD (pH = 7.4): 2.1955423
• Log P: 3.3648355
• 摩尔折射率: 106.2012 cm^3
• 极化性: 41.293583 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.586842
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.32
• LOG S: -3.85
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1