2-methyl-2-phenyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}propanamide

• ChemBase编号: 502375
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(N2CCN(CC2)CCNC(=O)C(c2ccccc2)(C)C)ncccn1
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N5O/c1-20(2,17-7-4-3-5-8-17)18(26)21-11-12-24-13-15-25(16-14-24)19-22-9-6-10-23-19/h3-10H,11-16H2,1-2H3,(H,21,26)
• InChIKey: MVHTXQQEZCEFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-2-phenyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}propanamide
• 别名: 2-methyl-2-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.371663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6630454
• LogD (pH = 7.4): 2.5948443
• Log P: 2.6388881
• 摩尔折射率: 104.338 cm^3
• 极化性: 39.69258 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.53
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6