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

• ChemBase编号: 862383
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(cc(c2cn(cc2)C)nc1N)c1cc(c(cc1)O)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN(C)C)O)c1ccn(c1)C
• InChI: InChI=1S/C20H21N5O/c1-24(2)11-15-8-13(4-5-19(15)26)16-9-18(14-6-7-25(3)12-14)23-20(22)17(16)10-21/h4-9,12,26H,11H2,1-3H3,(H2,22,23)
• InChIKey: QKELXQFBCXXPQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.143504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1427876
• LogD (pH = 7.4): 1.4972512
• Log P: 1.6240332
• 摩尔折射率: 104.7161 cm^3
• 极化性: 41.49156 Å^3
• 极化表面积: 91.1 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: 2
• Log P: 2.6
• LOG S: -2.63
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 4