3-{4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 482089
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: c1(c2nc(N3CCN(C4CN5CCC4CC5)CC3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H28N8/c1-14-11-20-19(23-17(14)18-21-13-22-24(18)2)27-9-7-26(8-10-27)16-12-25-5-3-15(16)4-6-25/h11,13,15-16H,3-10,12H2,1-2H3
• InChIKey: DDEZBNBWQADHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.414423
• LogD (pH = 7.4): -0.2618496
• Log P: 1.7247163
• 摩尔折射率: 128.9656 cm^3
• 极化性: 40.53562 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.31
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 3