2-(furan-2-yl)-5-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 591148
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(c2cnc(nc2)c2occc2)ncc1)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1ccnc1c1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C19H20N6O/c1-14(2)11-25-13-20-10-16(25)12-24-6-5-21-19(24)15-8-22-18(23-9-15)17-4-3-7-26-17/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: SUWRYPKVMIYBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-(1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}imidazol-2-yl)pyrimidine
• 别名: 2-(2-furyl)-5-{1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-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): 1.4606098
• LogD (pH = 7.4): 2.3613963
• Log P: 2.4598212
• 摩尔折射率: 119.5632 cm^3
• 极化性: 38.237053 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6