4-(2-ethoxypyridin-3-yl)-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 584956
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(nc(nc(c1)c1c(nccc1)OCC)C)n1nccc1
• Canonical SMILES: CCOc1ncccc1c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C15H15N5O/c1-3-21-15-12(6-4-7-16-15)13-10-14(19-11(2)18-13)20-9-5-8-17-20/h4-10H,3H2,1-2H3
• InChIKey: PVHSZMSXAKSYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxypyridin-3-yl)-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-(2-ethoxypyridin-3-yl)-2-methyl-6-(pyrazol-1-yl)pyrimidine
• 别名: 4-(2-ethoxypyridin-3-yl)-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7587304
• LogD (pH = 7.4): 2.7656865
• Log P: 2.765776
• 摩尔折射率: 80.1545 cm^3
• 极化性: 31.133997 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.33
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4