N-methyl-2-(3-oxo-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 785522
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(c(CN2C(C(=O)NCC2)CC(=O)NC)ccc1)c1ncccn1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccn1c1ncccn1
• InChI: InChI=1S/C16H20N6O2/c1-17-14(23)10-13-15(24)18-7-9-21(13)11-12-4-2-8-22(12)16-19-5-3-6-20-16/h2-6,8,13H,7,9-11H2,1H3,(H,17,23)(H,18,24)
• InChIKey: MVDAKGLSORHKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]piperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.90879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.96533823
• LogD (pH = 7.4): -0.39692688
• Log P: -0.3816844
• 摩尔折射率: 98.9236 cm^3
• 极化性: 33.832283 Å^3
• 极化表面积: 92.15 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: -0.32
• LOG S: -2.64
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5