2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 851398
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c2c(c(nc(c2)c2ccc(N3CCCCC3)cc2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H24N6/c1-15-20(14-25-27(15)2)18-12-21(26-22(24)19(18)13-23)16-6-8-17(9-7-16)28-10-4-3-5-11-28/h6-9,12,14H,3-5,10-11H2,1-2H3,(H2,24,26)
• InChIKey: IVZOTJYLRQSGNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.6433337
• 摩尔折射率: 125.1607 cm^3
• 极化性: 44.31575 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.204933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5620542
• LogD (pH = 7.4): 3.6422107

Provided by Chembridge

• Log P: 3.99
• LOG S: -5.59
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1