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

• ChemBase编号: 418956
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(c2nc(c(c(c2C)c2cc(CN(C)C)ccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)CN(C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C20H22N6/c1-13-18(15-7-5-6-14(8-15)11-25(2)3)17(9-21)20(22)24-19(13)16-10-23-26(4)12-16/h5-8,10,12H,11H2,1-4H3,(H2,22,24)
• InChIKey: GMHNLSZIARKXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[(dimethylamino)methyl]phenyl}-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[(dimethylamino)methyl]phenyl}-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[(dimethylamino)methyl]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): -0.29686168
• LogD (pH = 7.4): 1.2609973
• Log P: 2.9401803
• 摩尔折射率: 117.0243 cm^3
• 极化性: 41.771935 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: 2.99
• LOG S: -3.54
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4