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

• ChemBase编号: 465513
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)CN(C)C)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN(C)C)O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C20H22N6O/c1-11-19(12(2)25-24-11)17-8-15(16(9-21)20(22)23-17)13-5-6-18(27)14(7-13)10-26(3)4/h5-8,27H,10H2,1-4H3,(H2,22,23)(H,24,25)
• InChIKey: JDWGPFSTLSANBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.142096
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5253431
• LogD (pH = 7.4): 0.8291594
• Log P: 0.95561355
• 摩尔折射率: 108.4892 cm^3
• 极化性: 42.32838 Å^3
• 极化表面积: 114.85 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: 5
• 质子供体: 3
• Log P: 2.83
• LOG S: -2.94
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4