N-methyl-2-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 600185
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-5-3-4-6-15(13)18-22-10-14(11-23-18)12-24-8-7-21-19(26)16(24)9-17(25)20-2/h3-6,10-11,16H,7-9,12H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: SCEHQDMWRXDBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3-oxopiperazin-2-yl)acetamide
• 别名: N-methyl-2-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.781134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43982872
• LogD (pH = 7.4): 0.94514847
• Log P: 0.95752364
• 摩尔折射率: 109.8 cm^3
• 极化性: 38.52134 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.98
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5