2-amino-6-tert-butyl-4-(dimethyl-1,2-oxazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 518459
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(c2c(onc2C)C)c(c(nc(c1)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)noc1C)C(C)(C)C
• InChI: InChI=1S/C15H18N4O/c1-8-13(9(2)20-19-8)10-6-12(15(3,4)5)18-14(17)11(10)7-16/h6H,1-5H3,(H2,17,18)
• InChIKey: BWMCBPIJKOLBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-4-(dimethyl-1,2-oxazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-tert-butyl-4-(dimethyl-1,2-oxazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-tert-butyl-4-(3,5-dimethylisoxazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.394775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6498652
• LogD (pH = 7.4): 2.650798
• Log P: 2.65081
• 摩尔折射率: 79.2499 cm^3
• 极化性: 30.157492 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: 3.3
• LOG S: -4.25
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 2