5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 699787
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: n1c(c(n(c1)CCCc1c(onc1C)C)c1cnc(nc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ncc(cn1)c1n(CCCc2c(C)noc2C)cnc1c1ccccc1)C
• InChI: InChI=1S/C24H27N5O/c1-16(2)24-25-13-20(14-26-24)23-22(19-9-6-5-7-10-19)27-15-29(23)12-8-11-21-17(3)28-30-18(21)4/h5-7,9-10,13-16H,8,11-12H2,1-4H3
• InChIKey: OGGFKLCKDDIVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-{3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-phenylimidazol-4-yl}-2-isopropylpyrimidine
• 别名: 5-{1-[3-(3,5-dimethylisoxazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.459014
• LogD (pH = 7.4): 4.605361
• Log P: 4.6076407
• 摩尔折射率: 119.3293 cm^3
• 极化性: 47.21115 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.35
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7