6-ethyl-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 564754
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nc(cc(n1)CC)NCc1n(cnc1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2cncn2CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H24N6O/c1-3-13-9-15(18-11-14-10-17-12-21(14)4-2)20-16(19-13)22-5-7-23-8-6-22/h9-10,12H,3-8,11H2,1-2H3,(H,18,19,20)
• InChIKey: GSLHMDIFJOOAJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.41304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52331036
• LogD (pH = 7.4): 1.2431256
• Log P: 1.6236948
• 摩尔折射率: 92.9873 cm^3
• 极化性: 33.61252 Å^3
• 极化表面积: 68.1 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.14
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6