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

• ChemBase编号: 784964
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(nc(cc1N(CCc1c[nH]nc1)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C16H24N6O/c1-3-14-10-15(21(2)5-4-13-11-17-18-12-13)20-16(19-14)22-6-8-23-9-7-22/h10-12H,3-9H2,1-2H3,(H,17,18)
• InChIKey: RFMDTDWNIPJPLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.8173196
• LogD (pH = 7.4): 2.1439927
• Log P: 2.4697907
• 摩尔折射率: 93.1869 cm^3
• 极化性: 33.611763 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.512666
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 2.15
• LOG S: -3.34
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1