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

• ChemBase编号: 833838
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nc(cc(n1)CC)CC1OCCC1)N1CCOCC1
• Canonical SMILES: CCc1cc(CC2CCCO2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C15H23N3O2/c1-2-12-10-13(11-14-4-3-7-20-14)17-15(16-12)18-5-8-19-9-6-18/h10,14H,2-9,11H2,1H3
• InChIKey: BATLDEAOINCDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-6-(oxolan-2-ylmethyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-ethyl-6-(oxolan-2-ylmethyl)pyrimidin-2-yl]morpholine
• 别名: 4-[4-ethyl-6-(tetrahydrofuran-2-ylmethyl)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): 2.0828574
• LogD (pH = 7.4): 2.1094468
• Log P: 2.1097968
• 摩尔折射率: 78.3453 cm^3
• 极化性: 29.715986 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.64
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4