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

• ChemBase编号: 600559
• 分子式: C22H18N6
• 平均质量: 366.41852
• 单一同位素质量: 366.15929461
• SMILES: c1(c2nc(c(c(c2C)c2ccc(c3ncccc3)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)c1ccccn1)C)c1cnn(c1)C
• InChI: InChI=1S/C22H18N6/c1-14-20(16-8-6-15(7-9-16)19-5-3-4-10-25-19)18(11-23)22(24)27-21(14)17-12-26-28(2)13-17/h3-10,12-13H,1-2H3,(H2,24,27)
• InChIKey: AYTOIEBLADRECV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.781804
• LogD (pH = 7.4): 3.8137631
• Log P: 3.8141868
• 摩尔折射率: 121.0889 cm^3
• 极化性: 44.843292 Å^3
• 极化表面积: 93.41 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.16
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3