4-[2-amino-3-cyano-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzamide

• ChemBase编号: 563906
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1ccc(C(=O)N)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(=O)N)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H20N6O/c1-4-26-12(3)18(11(2)25-26)17-9-15(16(10-21)19(22)24-17)13-5-7-14(8-6-13)20(23)27/h5-9H,4H2,1-3H3,(H2,22,24)(H2,23,27)
• InChIKey: PWMADPGSNQZLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyridin-4-yl]benzamide
• 别名: 4-[2-amino-3-cyano-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.33689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.022646
• LogD (pH = 7.4): 2.0237281
• Log P: 2.023742
• 摩尔折射率: 117.0086 cm^3
• 极化性: 41.092022 Å^3
• 极化表面积: 123.61 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: 2.64
• LOG S: -4.35
• 极化表面积: 123.61 Å^2
• 可自由旋转的化学键: 4