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

• ChemBase编号: 358815
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(c(c2)CC=C)O)OC)C#N)N)cn(nc1)C
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1c(C)c(nc(c1C#N)N)c1cnn(c1)C
• InChI: InChI=1S/C21H21N5O2/c1-5-6-13-7-14(8-17(28-4)20(13)27)18-12(2)19(15-10-24-26(3)11-15)25-21(23)16(18)9-22/h5,7-8,10-11,27H,1,6H2,2-4H3,(H2,23,25)
• InChIKey: MZSDACVCAHVGKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.641186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6351497
• LogD (pH = 7.4): 3.612051
• Log P: 3.6361177
• 摩尔折射率: 121.213 cm^3
• 极化性: 43.0669 Å^3
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.79
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5