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

• ChemBase编号: 772033
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2nc(c(c(c2C)c2c(OCCN(C)C)cccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccccc1OCCN(C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H24N6O/c1-14-19(16-7-5-6-8-18(16)28-10-9-26(2)3)17(11-22)21(23)25-20(14)15-12-24-27(4)13-15/h5-8,12-13H,9-10H2,1-4H3,(H2,23,25)
• InChIKey: QCKDCOKYBHTGKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.76
• LOG S: -3.56
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 122.9639 cm^3
• 极化性: 44.260216 Å^3
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18887343
• LogD (pH = 7.4): 1.506522
• Log P: 2.859757