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

• ChemBase编号: 862899
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: c1(n(c2ccc(c3ncc(cn3)C)cc2)ccn1)c1cnccc1
• Canonical SMILES: Cc1cnc(nc1)c1ccc(cc1)n1ccnc1c1cccnc1
• InChI: InChI=1S/C19H15N5/c1-14-11-22-18(23-12-14)15-4-6-17(7-5-15)24-10-9-21-19(24)16-3-2-8-20-13-16/h2-13H,1H3
• InChIKey: CUUSHDQOMYAHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{4-[2-(pyridin-3-yl)-1H-imidazol-1-yl]phenyl}pyrimidine
• IUPAC传统名: 5-methyl-2-{4-[2-(pyridin-3-yl)imidazol-1-yl]phenyl}pyrimidine
• 别名: 5-methyl-2-[4-(2-pyridin-3-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): 3.1178036
• LogD (pH = 7.4): 3.4401264
• Log P: 3.4466815
• 摩尔折射率: 124.0677 cm^3
• 极化性: 37.101543 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: 2.7
• LOG S: -3.79
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3