3-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide

• ChemBase编号: 587443
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: N1(c2ncccn2)CC(CNC(=O)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H26N6O/c1-2-16-19-9-12-23(16)11-6-17(25)22-13-15-5-3-10-24(14-15)18-20-7-4-8-21-18/h4,7-9,12,15H,2-3,5-6,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: WWGGFSRJODOMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]propanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.21295026
• LogD (pH = 7.4): 1.0121728
• Log P: 1.2091414
• 摩尔折射率: 97.7591 cm^3
• 极化性: 36.75536 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.413335
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.02
• LOG S: -2.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4