2-amino-4-(3-hydroxy-4-methoxyphenyl)-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 399425
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c1(c(c(c(nc1N)c1ccccc1)C)c1cc(c(cc1)OC)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)O)OC)C)c1ccccc1
• InChI: InChI=1S/C20H17N3O2/c1-12-18(14-8-9-17(25-2)16(24)10-14)15(11-21)20(22)23-19(12)13-6-4-3-5-7-13/h3-10,24H,1-2H3,(H2,22,23)
• InChIKey: DCEDIUHMZBMYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-5-methyl-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-5-methyl-6-phenylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.318513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1061063
• LogD (pH = 7.4): 4.1044703
• Log P: 4.109687
• 摩尔折射率: 98.0223 cm^3
• 极化性: 39.25288 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.25
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3