5-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 712903
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H23N5/c1-25-11-12-26(20(16-25)18-7-3-2-4-8-18)15-17-13-23-21(24-14-17)19-9-5-6-10-22-19/h2-10,13-14,20H,11-12,15-16H2,1H3/t20-/m1/s1
• InChIKey: GBKMIIXWBCLEBK-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64340633
• LogD (pH = 7.4): 2.4153001
• Log P: 3.0972824
• 摩尔折射率: 114.4801 cm^3
• 极化性: 40.94147 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.99
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4