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

• ChemBase编号: 391179
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(cc(n1)C)NCCc1nc(no1)c1ncccc1)N1CCOCC1
• Canonical SMILES: Cc1cc(NCCc2onc(n2)c2ccccn2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H21N7O2/c1-13-12-15(22-18(21-13)25-8-10-26-11-9-25)20-7-5-16-23-17(24-27-16)14-4-2-3-6-19-14/h2-4,6,12H,5,7-11H2,1H3,(H,20,21,22)
• InChIKey: JQIYYKWNLWGNTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.59705454
• LogD (pH = 7.4): 1.8550723
• Log P: 2.3322887
• 摩尔折射率: 113.4075 cm^3
• 极化性: 37.644093 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: 1.68
• LOG S: -3.32
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6