2-amino-4-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 572629
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)O)N)C#N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cn(nc1C)C)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H17N5O/c1-10-16(15-9-23(3)22-11(15)2)14(8-19)18(20)21-17(10)12-4-6-13(24)7-5-12/h4-7,9,24H,1-3H3,(H2,20,21)
• InChIKey: VTRKMIYJARYEJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8251166
• LogD (pH = 7.4): 2.8162165
• Log P: 2.8265884
• 摩尔折射率: 105.054 cm^3
• 极化性: 37.036133 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.71
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2