6-ethyl-2-(morpholin-4-yl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 837119
• 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)NC(Cn1nccc1)C)N1CCOCC1
• Canonical SMILES: CCc1cc(NC(Cn2cccn2)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H24N6O/c1-3-14-11-15(18-13(2)12-22-6-4-5-17-22)20-16(19-14)21-7-9-23-10-8-21/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,19,20)
• InChIKey: KUAYHEJDVZIQMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.72

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.37899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4863403
• LogD (pH = 7.4): 1.8091593
• Log P: 2.1633625
• 摩尔折射率: 103.3083 cm^3
• 极化性: 33.61006 Å^3
• 极化表面积: 68.1 Å^2