4-[4-ethyl-6-(pyridin-3-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 595965
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(nc(cc(n1)CC)c1cnccc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C15H18N4O/c1-2-13-10-14(12-4-3-5-16-11-12)18-15(17-13)19-6-8-20-9-7-19/h3-5,10-11H,2,6-9H2,1H3
• InChIKey: RJTYTIPQNWTGLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.232925
• LogD (pH = 7.4): 2.264954
• Log P: 2.2653742
• 摩尔折射率: 77.9971 cm^3
• 极化性: 30.670166 Å^3
• 极化表面积: 51.14 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: 2.0
• LOG S: -2.88
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3