2-(furan-2-yl)-5-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 593739
• 分子式: C19H14N8O
• 平均质量: 370.36746
• 单一同位素质量: 370.12905711
• SMILES: n1c(nnn1C)c1ccc(n2c(c3cnc(nc3)c3occc3)ncc2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)n1ccnc1c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H14N8O/c1-26-24-17(23-25-26)13-4-6-15(7-5-13)27-9-8-20-19(27)14-11-21-18(22-12-14)16-3-2-10-28-16/h2-12H,1H3
• InChIKey: YMUXFKFTHRIRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]imidazol-2-yl}pyrimidine
• 别名: 2-(2-furyl)-5-{1-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 极化性: 40.14584 Å^3
• 极化表面积: 100.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2248533
• LogD (pH = 7.4): 3.4521613
• Log P: 3.4561875
• 摩尔折射率: 156.1525 cm^3

Provided by Chembridge

• 极化表面积: 100.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.04