2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 699370
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2c(c(nc(c2)c2c(cc(cc2)O)C)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1ccc(cc1C)O
• InChI: InChI=1S/C20H19N5O/c1-11-7-13(26)5-6-14(11)18-8-15(16(9-21)20(22)24-18)17-10-23-25(2)19(17)12-3-4-12/h5-8,10,12,26H,3-4H2,1-2H3,(H2,22,24)
• InChIKey: VSLVRJGJUVQEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(4-hydroxy-2-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.114897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.318072
• LogD (pH = 7.4): 3.3103018
• Log P: 3.318549
• 摩尔折射率: 112.8056 cm^3
• 极化性: 39.99042 Å^3
• 极化表面积: 100.75 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: 3.51
• LOG S: -4.4
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3