2-amino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 382510
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(cc2)O)CC=C)C#N)N)cn(nc1)C
• Canonical SMILES: C=CCc1cc(ccc1O)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C20H19N5O/c1-4-5-13-8-14(6-7-17(13)26)18-12(2)19(15-10-23-25(3)11-15)24-20(22)16(18)9-21/h4,6-8,10-11,26H,1,5H2,2-3H3,(H2,22,24)
• InChIKey: CIYDBDFHNRCFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 4-(3-allyl-4-hydroxyphenyl)-2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.150282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7920368
• LogD (pH = 7.4): 3.7232242
• Log P: 3.7937891
• 摩尔折射率: 114.7498 cm^3
• 极化性: 40.57522 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.38
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4