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

• ChemBase编号: 710704
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1ccc(NC(=O)C)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)NC(=O)C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H20N6O/c1-11-19(12(2)26(4)25-11)18-9-16(17(10-21)20(22)24-18)14-5-7-15(8-6-14)23-13(3)27/h5-9H,1-4H3,(H2,22,24)(H,23,27)
• InChIKey: QJAKBCBORUYLLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.05281
• LogD (pH = 7.4): 2.053989
• Log P: 2.0540042
• 摩尔折射率: 118.0446 cm^3
• 极化性: 41.30135 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: 2.86
• LOG S: -4.54
• 极化表面积: 109.62 Å^2
• 可自由旋转的化学键: 3