4-[4-ethyl-6-(1H-pyrazol-3-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 653519
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nc(c2n[nH]cc2)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1n[nH]cc1)N1CCOCC1
• InChI: InChI=1S/C13H17N5O/c1-2-10-9-12(11-3-4-14-17-11)16-13(15-10)18-5-7-19-8-6-18/h3-4,9H,2,5-8H2,1H3,(H,14,17)
• InChIKey: HWBMMJXOHFUJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-6-(1H-pyrazol-3-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-ethyl-6-(1H-pyrazol-3-yl)pyrimidin-2-yl]morpholine
• 别名: 4-[4-ethyl-6-(1H-pyrazol-3-yl)-2-pyrimidinyl]morpholine

理论计算性质

JChem

• Acid pKa: 13.868593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1716945
• LogD (pH = 7.4): 2.1730633
• Log P: 2.173081
• 摩尔折射率: 73.4694 cm^3
• 极化性: 28.377874 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.71
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3