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

• ChemBase编号: 816879
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1ccncc1)C)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1n(cnc1c1ccccc1)C(Cc1ccncc1)C)C
• InChI: InChI=1S/C24H25N5/c1-17(2)24-26-14-11-21(28-24)23-22(20-7-5-4-6-8-20)27-16-29(23)18(3)15-19-9-12-25-13-10-19/h4-14,16-18H,15H2,1-3H3
• InChIKey: IRHQSDUXPHCVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-phenyl-1-[1-(pyridin-4-yl)propan-2-yl]-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{5-phenyl-3-[1-(pyridin-4-yl)propan-2-yl]imidazol-4-yl}pyrimidine
• 别名: 2-isopropyl-4-[1-(1-methyl-2-pyridin-4-ylethyl)-4-phenyl-1H-imidazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.611893
• LogD (pH = 7.4): 4.925162
• Log P: 4.930782
• 摩尔折射率: 115.435 cm^3
• 极化性: 46.88292 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.33
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6