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

• ChemBase编号: 577475
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c12n(cc(n1)CCNC(=O)CCc1nnc(o1)CCC1CCCCC1)cccn2
• Canonical SMILES: O=C(CCc1nnc(o1)CCC1CCCCC1)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C21H28N6O2/c28-18(22-13-11-17-15-27-14-4-12-23-21(27)24-17)8-10-20-26-25-19(29-20)9-7-16-5-2-1-3-6-16/h4,12,14-16H,1-3,5-11,13H2,(H,22,28)
• InChIKey: ZHPPFFIICLITCM-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-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.822822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0638481
• LogD (pH = 7.4): 1.0660621
• Log P: 1.0660903
• 摩尔折射率: 111.3769 cm^3
• 极化性: 41.47865 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -5.55
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 9