4-(5-methoxypyridin-3-yl)-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 313467
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: c1(n2nccc2)cc(c2cc(cnc2)OC)ncn1
• Canonical SMILES: COc1cncc(c1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C13H11N5O/c1-19-11-5-10(7-14-8-11)12-6-13(16-9-15-12)18-4-2-3-17-18/h2-9H,1H3
• InChIKey: BQJLYKBAPZXYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxypyridin-3-yl)-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-(5-methoxypyridin-3-yl)-6-(pyrazol-1-yl)pyrimidine
• 别名: 4-(5-methoxypyridin-3-yl)-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): 1.3747902
• LogD (pH = 7.4): 1.3875779
• Log P: 1.3877435
• 摩尔折射率: 70.468 cm^3
• 极化性: 27.520391 Å^3
• 极化表面积: 65.72 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: 0
• Log P: 1.78
• LOG S: -2.56
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3