5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 322825
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: c1(n(c2cc(ccc2)C)ccn1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H15N5/c1-14-5-4-6-16(11-14)24-10-9-21-19(24)15-12-22-18(23-13-15)17-7-2-3-8-20-17/h2-13H,1H3
• InChIKey: RHKAVRGDJRIJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-[1-(3-methylphenyl)imidazol-2-yl]-2-(pyridin-2-yl)pyrimidine
• 别名: 5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5998337
• LogD (pH = 7.4): 3.829707
• Log P: 3.8337946
• 摩尔折射率: 123.6957 cm^3
• 极化性: 37.12339 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: 3.9
• LOG S: -4.82
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3