2-cyclohexyl-5-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 733274
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(c2cnc(nc2)C2CCCCC2)ncc1)C(c1nc(no1)C)CC
• Canonical SMILES: CCC(n1ccnc1c1cnc(nc1)C1CCCCC1)c1onc(n1)C
• InChI: InChI=1S/C19H24N6O/c1-3-16(19-23-13(2)24-26-19)25-10-9-20-18(25)15-11-21-17(22-12-15)14-7-5-4-6-8-14/h9-12,14,16H,3-8H2,1-2H3
• InChIKey: CUJJKCACJMYNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]imidazol-2-yl}pyrimidine
• 别名: 2-cyclohexyl-5-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.556652
• LogD (pH = 7.4): 3.901528
• Log P: 3.9089556
• 摩尔折射率: 109.7 cm^3
• 极化性: 37.783207 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.82
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5