N-{4-[2-amino-3-cyano-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]phenyl}acetamide

• ChemBase编号: 858908
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2nc(c(c(c2C)c2ccc(NC(=O)C)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)NC(=O)C)C)c1cnn(c1)C
• InChI: InChI=1S/C19H18N6O/c1-11-17(13-4-6-15(7-5-13)23-12(2)26)16(8-20)19(21)24-18(11)14-9-22-25(3)10-14/h4-7,9-10H,1-3H3,(H2,21,24)(H,23,26)
• InChIKey: VIKIUQXAEFBYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-amino-3-cyano-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[2-amino-3-cyano-5-methyl-6-(1-methylpyrazol-4-yl)pyridin-4-yl]phenyl}acetamide
• 别名: N-{4-[2-amino-3-cyano-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.1908045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2358136
• LogD (pH = 7.4): 2.2364855
• Log P: 2.236494
• 摩尔折射率: 113.3446 cm^3
• 极化性: 39.53913 Å^3
• 极化表面积: 109.62 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: 2.4
• LOG S: -4.04
• 极化表面积: 109.62 Å^2
• 可自由旋转的化学键: 3