N-{4-[2-amino-3-cyano-6-(4-hydroxy-2-methylphenyl)pyridin-4-yl]phenyl}acetamide

• ChemBase编号: 318498
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(nc(cc1c1ccc(NC(=O)C)cc1)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)NC(=O)C)c1ccc(cc1C)O
• InChI: InChI=1S/C21H18N4O2/c1-12-9-16(27)7-8-17(12)20-10-18(19(11-22)21(23)25-20)14-3-5-15(6-4-14)24-13(2)26/h3-10,27H,1-2H3,(H2,23,25)(H,24,26)
• InChIKey: CSGUMPZSWKHJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-amino-3-cyano-6-(4-hydroxy-2-methylphenyl)pyridin-4-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[2-amino-3-cyano-6-(4-hydroxy-2-methylphenyl)pyridin-4-yl]phenyl}acetamide
• 别名: N-{4-[2-amino-3-cyano-6-(4-hydroxy-2-methylphenyl)pyridin-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.116811
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5037694
• LogD (pH = 7.4): 3.4968464
• Log P: 3.5050685
• 摩尔折射率: 106.4221 cm^3
• 极化性: 41.586624 Å^3
• 极化表面积: 112.03 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: 3
• Log P: 3.48
• LOG S: -4.47
• 极化表面积: 112.03 Å^2
• 可自由旋转的化学键: 3