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

• ChemBase编号: 487335
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2nc(c(c(c2C)c2ccc(N(C)C)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)N(C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C19H20N6/c1-12-17(13-5-7-15(8-6-13)24(2)3)16(9-20)19(21)23-18(12)14-10-22-25(4)11-14/h5-8,10-11H,1-4H3,(H2,21,23)
• InChIKey: GKSOLCVRKOECGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0619707
• LogD (pH = 7.4): 3.1062336
• Log P: 3.1068275
• 摩尔折射率: 112.9102 cm^3
• 极化性: 39.51975 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.74
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3