4-[2-amino-3-cyano-5-ethyl-6-(propan-2-yl)pyridin-4-yl]benzamide

• ChemBase编号: 675767
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(nc(c(c1c1ccc(C(=O)N)cc1)CC)C(C)C)N)C#N
• Canonical SMILES: CCc1c(nc(c(c1c1ccc(cc1)C(=O)N)C#N)N)C(C)C
• InChI: InChI=1S/C18H20N4O/c1-4-13-15(11-5-7-12(8-6-11)18(21)23)14(9-19)17(20)22-16(13)10(2)3/h5-8,10H,4H2,1-3H3,(H2,20,22)(H2,21,23)
• InChIKey: AFHGCOOHTRHPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-5-ethyl-6-(propan-2-yl)pyridin-4-yl]benzamide
• IUPAC传统名: 4-(2-amino-3-cyano-5-ethyl-6-isopropylpyridin-4-yl)benzamide
• 别名: 4-(2-amino-3-cyano-5-ethyl-6-isopropylpyridin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.343991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1876736
• LogD (pH = 7.4): 3.2076879
• Log P: 3.2079492
• 摩尔折射率: 92.2863 cm^3
• 极化性: 35.2454 Å^3
• 极化表面积: 105.79 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.76
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 4