2-methyl-4-{3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}pyrimidine

• ChemBase编号: 831983
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: n1(c(ncc1)c1ccncc1)c1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)n1ccnc1c1ccncc1
• InChI: InChI=1S/C19H15N5/c1-14-21-10-7-18(23-14)16-3-2-4-17(13-16)24-12-11-22-19(24)15-5-8-20-9-6-15/h2-13H,1H3
• InChIKey: JWYQZGPDNRSWEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7298694
• LogD (pH = 7.4): 3.1381502
• Log P: 3.1476023
• 摩尔折射率: 113.004 cm^3
• 极化性: 37.80989 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.88
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3