4-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 762306
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(nc(nc(c1)N1CCOCC1)N)N1C2CCN(CC1)CC2
• Canonical SMILES: Nc1nc(cc(n1)N1CCN2CCC1CC2)N1CCOCC1
• InChI: InChI=1S/C15H24N6O/c16-15-17-13(20-7-9-22-10-8-20)11-14(18-15)21-6-5-19-3-1-12(21)2-4-19/h11-12H,1-10H2,(H2,16,17,18)
• InChIKey: LVKPSKKYDZSXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(1,4-diazabicyclo[3.2.2]non-4-yl)-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.016886
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4440238
• LogD (pH = 7.4): -0.020517558
• Log P: 0.941379
• 摩尔折射率: 89.4095 cm^3
• 极化性: 32.257164 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.62
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2