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

• ChemBase编号: 432343
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nc(c2cn(nc2)C)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cnn(c1)C)N1CCOCC1
• InChI: InChI=1S/C14H19N5O/c1-3-12-8-13(11-9-15-18(2)10-11)17-14(16-12)19-4-6-20-7-5-19/h8-10H,3-7H2,1-2H3
• InChIKey: SDWIDGMGSUQALV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9057171
• LogD (pH = 7.4): 1.9108409
• Log P: 1.9109067
• 摩尔折射率: 89.0574 cm^3
• 极化性: 30.135384 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.69
• LOG S: -2.64
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3