2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 581854
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(cc(nc1N)c1cc(O)ccc1)c1cc(c(cc1)O)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN(C)C)O)c1cccc(c1)O
• InChI: InChI=1S/C21H20N4O2/c1-25(2)12-15-8-13(6-7-20(15)27)17-10-19(24-21(23)18(17)11-22)14-4-3-5-16(26)9-14/h3-10,26-27H,12H2,1-2H3,(H2,23,24)
• InChIKey: HACGOCPKTDJAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(3-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.141458
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5363358
• LogD (pH = 7.4): 1.8871831
• Log P: 1.9997667
• 摩尔折射率: 107.0415 cm^3
• 极化性: 42.618572 Å^3
• 极化表面积: 106.4 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: 2.86
• LOG S: -2.95
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 4