6-ethyl-2-(morpholin-4-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 488440
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(nc(cc(n1)CC)NCc1nc(on1)C1OCCC1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2noc(n2)C2CCCO2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H24N6O3/c1-2-12-10-14(21-17(19-12)23-5-8-24-9-6-23)18-11-15-20-16(26-22-15)13-4-3-7-25-13/h10,13H,2-9,11H2,1H3,(H,18,19,21)
• InChIKey: UJJDYSJBPUKXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-2-morpholin-4-yl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.988203
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.46843076
• LogD (pH = 7.4): 1.7760956
• Log P: 2.1140082
• 摩尔折射率: 98.8169 cm^3
• 极化性: 35.719326 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6