2-(4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 483809
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C(=O)(N1CCCC1)CN1CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c27-19(26-7-3-4-8-26)16-25-11-9-24(10-12-25)15-17-13-22-20(23-14-17)18-5-1-2-6-21-18/h1-2,5-6,13-14H,3-4,7-12,15-16H2
• InChIKey: LCWMHENGIXGREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.64285
• LogD (pH = 7.4): 0.73723406
• Log P: 0.8892449
• 摩尔折射率: 115.4385 cm^3
• 极化性: 40.985912 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5