2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 386584
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c(c(nc(c1)c1ccc(N2CCCCC2)cc1)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C21H22N6/c1-14-20(25-13-24-14)17-11-19(26-21(23)18(17)12-22)15-5-7-16(8-6-15)27-9-3-2-4-10-27/h5-8,11,13H,2-4,9-10H2,1H3,(H2,23,26)(H,24,25)
• InChIKey: VVITTWZELORDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-methyl-3H-imidazol-4-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-(4-piperidin-1-ylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.18313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.266682
• LogD (pH = 7.4): 2.925465
• Log P: 2.9488134
• 摩尔折射率: 108.5314 cm^3
• 极化性: 42.551407 Å^3
• 极化表面积: 94.62 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: 3
• 质子供体: 2
• Log P: 4.41
• LOG S: -5.84
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3