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

• ChemBase编号: 491154
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(c(ncc1)C)CC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cn1ccnc1C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H22N6O/c1-13-17-7-9-21(13)12-15(23)20-10-14-4-2-8-22(11-14)16-18-5-3-6-19-16/h3,5-7,9,14H,2,4,8,10-12H2,1H3,(H,20,23)
• InChIKey: UTSNCTBRJWDBIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7339831
• LogD (pH = 7.4): 0.053151384
• Log P: 0.27159283
• 摩尔折射率: 88.4328 cm^3
• 极化性: 33.080856 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5