2-(5-ethylfuran-2-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-imidazole

• ChemBase编号: 428545
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2oc(cc2)CC)n(ccn1)CCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CCc1ccc(o1)c1nccn1CCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H22N4O/c1-3-14-7-8-17(24-14)19-20-10-12-23(19)11-9-18-21-13(2)15-5-4-6-16(15)22-18/h7-8,10,12H,3-6,9,11H2,1-2H3
• InChIKey: GUUWKOUMECAVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethylfuran-2-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-imidazole
• IUPAC传统名: 2-(5-ethylfuran-2-yl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)imidazole
• 别名: 2-{2-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]ethyl}-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.241723
• LogD (pH = 7.4): 3.3443682
• Log P: 3.3458583
• 摩尔折射率: 103.6116 cm^3
• 极化性: 35.622757 Å^3
• 极化表面积: 56.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.04
• 极化表面积: 56.74 Å^2