2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 845992
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2nc(c(c(c3c(cc(cc3)O)OC)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: COc1cc(O)ccc1c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H17N5O2/c1-9-17(10(2)23-22-9)15-7-13(14(8-19)18(20)21-15)12-5-4-11(24)6-16(12)25-3/h4-7,24H,1-3H3,(H2,20,21)(H,22,23)
• InChIKey: JVAFYCMYERXCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-hydroxy-2-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.431688
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2293308
• LogD (pH = 7.4): 2.1930106
• Log P: 2.2313812
• 摩尔折射率: 96.4097 cm^3
• 极化性: 37.77313 Å^3
• 极化表面积: 120.84 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: 5
• 质子供体: 3
• Log P: 2.85
• LOG S: -3.76
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 3