2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 425352
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-12-16(2)25-19(24-15)8-9-22-20(27)13-18-21(28)23-10-11-26(18)14-17-6-4-3-5-7-17/h3-7,12,18H,8-11,13-14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: SPQYKHPOLZHYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.771095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26373625
• LogD (pH = 7.4): 0.82361686
• Log P: 0.89083683
• 摩尔折射率: 107.3534 cm^3
• 极化性: 41.44854 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.47
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7