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

• ChemBase编号: 570596
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1c(nc(cc1N(CCc1nc(on1)C)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C16H24N6O2/c1-4-13-11-15(19-16(18-13)22-7-9-23-10-8-22)21(3)6-5-14-17-12(2)24-20-14/h11H,4-10H2,1-3H3
• InChIKey: GUSZJRUGHXFOKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.99612635
• LogD (pH = 7.4): 2.3055775
• Log P: 2.6303647
• 摩尔折射率: 94.0114 cm^3
• 极化性: 33.72268 Å^3
• 极化表面积: 80.41 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.05
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6