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

• ChemBase编号: 724431
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c(c2cc(c(c(c2)C)O)C)cc(c2cn(cc2)C)nc1N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(C)c(c(c1)C)O)c1ccn(c1)C
• InChI: InChI=1S/C19H18N4O/c1-11-6-14(7-12(2)18(11)24)15-8-17(13-4-5-23(3)10-13)22-19(21)16(15)9-20/h4-8,10,24H,1-3H3,(H2,21,22)
• InChIKey: SVALJXOIRSIFLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.536787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0832796
• LogD (pH = 7.4): 4.0811863
• Log P: 4.0843396
• 摩尔折射率: 96.2558 cm^3
• 极化性: 37.971127 Å^3
• 极化表面积: 87.86 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: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.42
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 2