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

• ChemBase编号: 856052
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(nc(cc1N(Cc1nonc1C)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C15H22N6O2/c1-4-12-9-14(20(3)10-13-11(2)18-23-19-13)17-15(16-12)21-5-7-22-8-6-21/h9H,4-8,10H2,1-3H3
• InChIKey: KBCMJGXVIWQMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): 0.05189806
• LogD (pH = 7.4): 1.3791851
• Log P: 1.6786327
• 摩尔折射率: 89.1844 cm^3
• 极化性: 31.970407 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.39
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5