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

• ChemBase编号: 716549
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(cc(n1)CC)NCc1nc(no1)c1cnccc1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2onc(n2)c2cccnc2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H21N7O2/c1-2-14-10-15(22-18(21-14)25-6-8-26-9-7-25)20-12-16-23-17(24-27-16)13-4-3-5-19-11-13/h3-5,10-11H,2,6-9,12H2,1H3,(H,20,21,22)
• InChIKey: LAQSRYIGYSWAKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.703974
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7540243
• LogD (pH = 7.4): 2.0677755
• Log P: 2.4033651
• 摩尔折射率: 113.707 cm^3
• 极化性: 37.711376 Å^3
• 极化表面积: 102.09 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: 1.58
• LOG S: -3.23
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6