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

• ChemBase编号: 698689
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c2nc(c(c(c2C)c2cc(C(N(C)C)C)ccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)C(N(C)C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H24N6/c1-13-19(16-8-6-7-15(9-16)14(2)26(3)4)18(10-22)21(23)25-20(13)17-11-24-27(5)12-17/h6-9,11-12,14H,1-5H3,(H2,23,25)
• InChIKey: CFGJZLDBUSUWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[1-(dimethylamino)ethyl]phenyl}-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[1-(dimethylamino)ethyl]phenyl}-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[1-(dimethylamino)ethyl]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): 0.013088781
• LogD (pH = 7.4): 1.4063622
• Log P: 3.3567555
• 摩尔折射率: 121.4431 cm^3
• 极化性: 43.618423 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.94
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4