1-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}ethan-1-one

• ChemBase编号: 734944
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(nc(cc(n1)CC)c1cc(C(=O)C)ccc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1)C(=O)C)N1CCOCC1
• InChI: InChI=1S/C18H21N3O2/c1-3-16-12-17(15-6-4-5-14(11-15)13(2)22)20-18(19-16)21-7-9-23-10-8-21/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: DXBGQDUCGGVMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}ethanone
• 别名: 1-[3-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.973593
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0188563
• LogD (pH = 7.4): 3.0404122
• Log P: 3.040694
• 摩尔折射率: 90.5568 cm^3
• 极化性: 35.29958 Å^3
• 极化表面积: 55.32 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: 2.87
• LOG S: -3.92
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4