N-{3-[6-amino-5-cyano-4-(cyclohex-3-en-1-yl)pyridin-2-yl]phenyl}acetamide

• ChemBase编号: 560874
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(nc(cc1C1CC=CCC1)c1cc(NC(=O)C)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCC=CC1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C20H20N4O/c1-13(25)23-16-9-5-8-15(10-16)19-11-17(14-6-3-2-4-7-14)18(12-21)20(22)24-19/h2-3,5,8-11,14H,4,6-7H2,1H3,(H2,22,24)(H,23,25)
• InChIKey: NQKKZBOFRAQJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-amino-5-cyano-4-(cyclohex-3-en-1-yl)pyridin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[6-amino-5-cyano-4-(cyclohex-3-en-1-yl)pyridin-2-yl]phenyl}acetamide
• 别名: N-[3-(6-amino-5-cyano-4-cyclohex-3-en-1-ylpyridin-2-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.126124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3985715
• LogD (pH = 7.4): 3.4010234
• Log P: 3.4010549
• 摩尔折射率: 101.572 cm^3
• 极化性: 38.251698 Å^3
• 极化表面积: 91.8 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: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.09
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 3