N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 571440
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1ncccc1C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)22-10-9-21-17(24)14(22)11-15(23)18-7-8-20-16-13(3)5-4-6-19-16/h4-6,12,14H,7-11H2,1-3H3,(H,18,23)(H,19,20)(H,21,24)
• InChIKey: OJJHCYBIAHJPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.065307
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6620183
• LogD (pH = 7.4): -0.15137519
• Log P: 0.19513553
• 摩尔折射率: 94.7188 cm^3
• 极化性: 35.819115 Å^3
• 极化表面积: 86.36 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: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.31
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7