4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]benzamide

• ChemBase编号: 370005
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(nc(cc1c1ccc(C(=O)N)cc1)C(CC)(C)C)N)C#N
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1ccc(cc1)C(=O)N)C#N)(C)C
• InChI: InChI=1S/C18H20N4O/c1-4-18(2,3)15-9-13(14(10-19)16(20)22-15)11-5-7-12(8-6-11)17(21)23/h5-9H,4H2,1-3H3,(H2,20,22)(H2,21,23)
• InChIKey: ZNIVCIOREDNAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]benzamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]benzamide
• 别名: 4-[2-amino-3-cyano-6-(1,1-dimethylpropyl)pyridin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.34221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2443554
• LogD (pH = 7.4): 3.2504637
• Log P: 3.2505422
• 摩尔折射率: 91.7461 cm^3
• 极化性: 35.32477 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: 3.46
• LOG S: -4.67
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 4