2-cyclohexyl-5-{1-[2-(propan-2-yloxy)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 358871
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)CCOC(C)C)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: CC(OCCn1ccnc1c1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)23-11-10-22-9-8-19-18(22)16-12-20-17(21-13-16)15-6-4-3-5-7-15/h8-9,12-15H,3-7,10-11H2,1-2H3
• InChIKey: XXRBNJIBLULEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{1-[2-(propan-2-yloxy)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-[1-(2-isopropoxyethyl)imidazol-2-yl]pyrimidine
• 别名: 2-cyclohexyl-5-[1-(2-isopropoxyethyl)-1H-imidazol-2-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9127736
• LogD (pH = 7.4): 3.2940872
• Log P: 3.3028536
• 摩尔折射率: 101.7129 cm^3
• 极化性: 35.689342 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.82
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6