2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 696343
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: c1(c2c(c(nc(c2)c2c(cc(cc2)O)C)N)C#N)cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)C)c1ccc(cc1C)O
• InChI: InChI=1S/C19H15N5O/c1-11-5-14(25)3-4-15(11)18-7-16(17(9-21)19(22)23-18)12-6-13(8-20)24(2)10-12/h3-7,10,25H,1-2H3,(H2,22,23)
• InChIKey: HEEKHQLAJANBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-methylpyrrol-3-yl)-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(4-hydroxy-2-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.865994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3462882
• LogD (pH = 7.4): 3.3324952
• Log P: 3.3470159
• 摩尔折射率: 96.8137 cm^3
• 极化性: 38.009476 Å^3
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.28
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 2