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

• ChemBase编号: 599546
• 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)c1ccncc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C15H18N4O/c1-2-13-11-14(12-3-5-16-6-4-12)18-15(17-13)19-7-9-20-10-8-19/h3-6,11H,2,7-10H2,1H3
• InChIKey: FMWFNBOWIQGTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-6-(pyridin-4-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-ethyl-6-(pyridin-4-yl)pyrimidin-2-yl]morpholine
• 别名: 4-[4-ethyl-6-(4-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): 2.2324464
• LogD (pH = 7.4): 2.2649467
• Log P: 2.2653742
• 摩尔折射率: 77.9971 cm^3
• 极化性: 30.667948 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