2-(furan-2-yl)-5-{1-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 579789
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1(c(c2cnc(nc2)c2occc2)ncc1)C(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(n1ccnc1c1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C18H19N7O/c1-3-7-25-17(22-12-23-25)13(2)24-8-6-19-18(24)14-10-20-16(21-11-14)15-5-4-9-26-15/h4-6,8-13H,3,7H2,1-2H3
• InChIKey: HONVQTBUKJGNDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{1-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{1-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-(2-furyl)-5-{1-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-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): 2.1209607
• LogD (pH = 7.4): 2.454059
• Log P: 2.4610834
• 摩尔折射率: 129.261 cm^3
• 极化性: 37.350956 Å^3
• 极化表面积: 87.45 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 6