2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 676483
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(c(c2onc(c2)CC)cc(nc1N)c1ncc(cc1)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1onc(c1)CC)c1ccc(cn1)C
• InChI: InChI=1S/C17H15N5O/c1-3-11-6-16(23-22-11)12-7-15(21-17(19)13(12)8-18)14-5-4-10(2)9-20-14/h4-7,9H,3H2,1-2H3,(H2,19,21)
• InChIKey: LBLCRFHQENZHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(3-ethylisoxazol-5-yl)-5'-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.661297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8527486
• LogD (pH = 7.4): 2.8555186
• Log P: 2.855554
• 摩尔折射率: 87.5872 cm^3
• 极化性: 34.793907 Å^3
• 极化表面积: 101.62 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.03
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 3