2-(2-methylphenyl)-5-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 678264
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: n1(c(c2cnc(nc2)c2c(C)cccc2)ncc1)C(c1ccncc1)CC
• Canonical SMILES: CCC(n1ccnc1c1cnc(nc1)c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H21N5/c1-3-20(17-8-10-23-11-9-17)27-13-12-24-22(27)18-14-25-21(26-15-18)19-7-5-4-6-16(19)2/h4-15,20H,3H2,1-2H3
• InChIKey: CNIOBMFTHFUKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(2-methylphenyl)-5-{1-[1-(pyridin-4-yl)propyl]imidazol-2-yl}pyrimidine
• 别名: 2-(2-methylphenyl)-5-[1-(1-pyridin-4-ylpropyl)-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): 3.8543634
• LogD (pH = 7.4): 4.4127665
• Log P: 4.4246497
• 摩尔折射率: 127.5262 cm^3
• 极化性: 41.856766 Å^3
• 极化表面积: 56.49 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: 3.22
• LOG S: -3.24
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5