3-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 450945
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C(=O)(N1CCN(C2CN3CCC2CC3)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C21H26N6O/c28-21(18-13-23-20(24-14-18)17-2-1-5-22-12-17)27-10-8-26(9-11-27)19-15-25-6-3-16(19)4-7-25/h1-2,5,12-14,16,19H,3-4,6-11,15H2
• InChIKey: DDDWYVDVVBUNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-(4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1-piperazinyl)quinuclidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1203122
• LogD (pH = 7.4): -1.3370955
• Log P: 0.5901158
• 摩尔折射率: 118.8687 cm^3
• 极化性: 41.881935 Å^3
• 极化表面积: 65.46 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: -0.51
• LOG S: -2.83
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3