5-{1-[(2-ethoxypyridin-3-yl)methyl]-1H-imidazol-2-yl}-2-(furan-2-yl)pyrimidine

• ChemBase编号: 559345
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(c(c2cnc(nc2)c2occc2)ncc1)Cc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1Cn1ccnc1c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H17N5O2/c1-2-25-19-14(5-3-7-21-19)13-24-9-8-20-18(24)15-11-22-17(23-12-15)16-6-4-10-26-16/h3-12H,2,13H2,1H3
• InChIKey: VULVRYGVGIPQCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4924657
• LogD (pH = 7.4): 2.8490133
• Log P: 2.8568106
• 摩尔折射率: 117.4584 cm^3
• 极化性: 37.60327 Å^3
• 极化表面积: 78.86 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: 1.8
• LOG S: -3.27
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6