2-amino-4-(dimethyl-1,2-oxazol-4-yl)-6-[4-(1H-imidazol-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 427925
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c2c(onc2C)C)c(c(nc(c1)c1ccc(n2cncc2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)noc1C)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C20H16N6O/c1-12-19(13(2)27-25-12)16-9-18(24-20(22)17(16)10-21)14-3-5-15(6-4-14)26-8-7-23-11-26/h3-9,11H,1-2H3,(H2,22,24)
• InChIKey: BKXSZALHGSXGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(dimethyl-1,2-oxazol-4-yl)-6-[4-(1H-imidazol-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(dimethyl-1,2-oxazol-4-yl)-6-[4-(imidazol-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,5-dimethylisoxazol-4-yl)-6-[4-(1H-imidazol-1-yl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.158592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0405324
• LogD (pH = 7.4): 2.4835913
• Log P: 2.5161436
• 摩尔折射率: 113.6686 cm^3
• 极化性: 40.937824 Å^3
• 极化表面积: 106.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.77
• 极化表面积: 106.55 Å^2
• 可自由旋转的化学键: 3