4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-ethylpyrimidin-2-yl]morpholine

• ChemBase编号: 848202
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(c2c([nH]nc2C)C)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1c(C)n[nH]c1C)N1CCOCC1
• InChI: InChI=1S/C15H21N5O/c1-4-12-9-13(14-10(2)18-19-11(14)3)17-15(16-12)20-5-7-21-8-6-20/h9H,4-8H2,1-3H3,(H,18,19)
• InChIKey: KCUVEFXSNDSRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-ethylpyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-ethylpyrimidin-2-yl]morpholine
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-ethylpyrimidin-2-yl]morpholine

理论计算性质

JChem

• Acid pKa: 14.28498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1116145
• LogD (pH = 7.4): 2.118079
• Log P: 2.1181622
• 摩尔折射率: 83.5826 cm^3
• 极化性: 31.898104 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: 2.65
• LOG S: -3.56
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3