3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}propanamide

• ChemBase编号: 726934
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12nc(cn1cccn2)CNC(=O)CCc1nnc(o1)CCC1CCCCC1
• Canonical SMILES: O=C(NCc1cn2c(n1)nccc2)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C20H26N6O2/c27-17(22-13-16-14-26-12-4-11-21-20(26)23-16)8-10-19-25-24-18(28-19)9-7-15-5-2-1-3-6-15/h4,11-12,14-15H,1-3,5-10,13H2,(H,22,27)
• InChIKey: XFPJLTOBZIJPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.515723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8279009
• LogD (pH = 7.4): 0.8290628
• Log P: 0.82907766
• 摩尔折射率: 106.6775 cm^3
• 极化性: 39.64235 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.52
• LOG S: -5.01
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 8