2-amino-6-(4-hydroxyphenyl)-4-(1H-imidazol-4-yl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 833355
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1nc[nH]c1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]cn1)C)c1ccc(cc1)O
• InChI: InChI=1S/C16H13N5O/c1-9-14(13-7-19-8-20-13)12(6-17)16(18)21-15(9)10-2-4-11(22)5-3-10/h2-5,7-8,22H,1H3,(H2,18,21)(H,19,20)
• InChIKey: MRAYQPGHYKHVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-4-(1H-imidazol-4-yl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-(1H-imidazol-4-yl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-(1H-imidazol-4-yl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.011477
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1005926
• LogD (pH = 7.4): 2.5132341
• Log P: 2.5347385
• 摩尔折射率: 84.1419 cm^3
• 极化性: 33.518543 Å^3
• 极化表面积: 111.61 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: 3
• Log P: 2.87
• LOG S: -3.46
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 2