2-amino-4-(dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 395586
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(c2c(onc2C)C)c(c(nc(c1C)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c(C)noc1C)C)c1ccccc1
• InChI: InChI=1S/C18H16N4O/c1-10-15(16-11(2)22-23-12(16)3)14(9-19)18(20)21-17(10)13-7-5-4-6-8-13/h4-8H,1-3H3,(H2,20,21)
• InChIKey: HDJKLRUOSNKWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-(3,5-dimethylisoxazol-4-yl)-5-methyl-6-phenylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.26603
• LogD (pH = 7.4): 3.2663958
• Log P: 3.2664006
• 摩尔折射率: 90.7614 cm^3
• 极化性: 35.6271 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.99
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 2