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

• ChemBase编号: 487563
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c1(N2CCN(C3CN4CCC3CC4)CC2)cc(ncn1)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C18H30N6/c1-14(2)21-17-11-18(20-13-19-17)24-9-7-23(8-10-24)16-12-22-5-3-15(16)4-6-22/h11,13-16H,3-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: MAWHPLDLSZGUGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2162926
• LogD (pH = 7.4): -0.24814972
• Log P: 1.8156241
• 摩尔折射率: 101.1595 cm^3
• 极化性: 37.457684 Å^3
• 极化表面积: 47.53 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.76
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 4