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

• ChemBase编号: 595170
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c1C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c(C)n[nH]c1C)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H17N5O/c1-9-15(16-10(2)22-23-11(16)3)14(8-19)18(20)21-17(9)12-4-6-13(24)7-5-12/h4-7,24H,1-3H3,(H2,20,21)(H,22,23)
• InChIKey: QLZUPVAWHKWVES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.014655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.899284
• LogD (pH = 7.4): 2.892079
• Log P: 2.9024737
• 摩尔折射率: 94.9877 cm^3
• 极化性: 37.037045 Å^3
• 极化表面积: 111.61 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: 3
• Log P: 3.53
• LOG S: -4.23
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 2