2-{2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 479947
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1c(N2CCC(c3n(CC(=O)N)ccn3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C15H20N6O2/c1-23-13-2-5-18-15(19-13)20-7-3-11(4-8-20)14-17-6-9-21(14)10-12(16)22/h2,5-6,9,11H,3-4,7-8,10H2,1H3,(H2,16,22)
• InChIKey: PLAOLARBRHZPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.439041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5460259
• LogD (pH = 7.4): 0.32122195
• Log P: 0.44236526
• 摩尔折射率: 85.8688 cm^3
• 极化性: 31.95431 Å^3
• 极化表面积: 99.16 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: 1
• Log P: 0.72
• LOG S: -2.12
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5