2-methoxy-5-{4-phenyl-1-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 608117
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(nc(c(c1C)C)C)CCn1c(c(nc1)c1ccccc1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1n(cnc1c1ccccc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C22H24N6O/c1-15-16(2)26-28(17(15)3)11-10-27-14-25-20(18-8-6-5-7-9-18)21(27)19-12-23-22(29-4)24-13-19/h5-9,12-14H,10-11H2,1-4H3
• InChIKey: QTEVAQSUZXCEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{4-phenyl-1-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{5-phenyl-3-[2-(trimethylpyrazol-1-yl)ethyl]imidazol-4-yl}pyrimidine
• 别名: 2-methoxy-5-{4-phenyl-1-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-5-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2033153
• LogD (pH = 7.4): 3.348025
• Log P: 3.3502922
• 摩尔折射率: 124.5357 cm^3
• 极化性: 45.019695 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.46
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6