4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 839841
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(N2CCN(C3CN4CCC3CC4)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C18H30N6O/c1-13(2)25-17-11-16(20-18(19)21-17)24-9-7-23(8-10-24)15-12-22-5-3-14(15)4-6-22/h11,13-15H,3-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: UBRHOEFBRDZJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-6-isopropoxypyrimidin-2-amine
• 别名: 4-[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]-6-isopropoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.343102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8741264
• LogD (pH = 7.4): -0.0021251587
• Log P: 2.0350347
• 摩尔折射率: 102.0753 cm^3
• 极化性: 38.14395 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.4
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4