3-(4-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane

• ChemBase编号: 724500
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C18H24N6O/c25-17(15-12-24-5-1-4-19-18(24)20-15)23-10-8-22(9-11-23)16-13-21-6-2-14(16)3-7-21/h1,4-5,12,14,16H,2-3,6-11,13H2
• InChIKey: QIZDIAJHIFKATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-(4-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• 别名: 2-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9439182
• LogD (pH = 7.4): -2.2130432
• Log P: -0.28609377
• 摩尔折射率: 97.3098 cm^3
• 极化性: 36.382355 Å^3
• 极化表面积: 56.98 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: 5
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.2
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 2