2-(3-methylphenyl)-5-{1-[2-(piperidin-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 823249
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(n(ccn1)CCN1CCCCC1)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nccn1CCN1CCCCC1
• InChI: InChI=1S/C21H25N5/c1-17-6-5-7-18(14-17)20-23-15-19(16-24-20)21-22-8-11-26(21)13-12-25-9-3-2-4-10-25/h5-8,11,14-16H,2-4,9-10,12-13H2,1H3
• InChIKey: ATSGCYFFVNFSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-{1-[2-(piperidin-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(3-methylphenyl)-5-{1-[2-(piperidin-1-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-(3-methylphenyl)-5-[1-(2-piperidin-1-ylethyl)-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): 0.27191073
• LogD (pH = 7.4): 2.0901115
• Log P: 3.8250527
• 摩尔折射率: 126.2888 cm^3
• 极化性: 41.324394 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5