4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2,5-dimethylpyrimidine

• ChemBase编号: 667272
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1n(Cc2n(ccn2)CC)ccc1c1cc(c2nc(ncc2C)C)ccc1
• Canonical SMILES: CCn1ccnc1Cn1ccc(n1)c1cccc(c1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H22N6/c1-4-26-11-9-22-20(26)14-27-10-8-19(25-27)17-6-5-7-18(12-17)21-15(2)13-23-16(3)24-21/h5-13H,4,14H2,1-3H3
• InChIKey: PZOVAZGCGBBKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2,5-dimethylpyrimidine
• IUPAC传统名: 4-(3-{1-[(1-ethylimidazol-2-yl)methyl]pyrazol-3-yl}phenyl)-2,5-dimethylpyrimidine
• 别名: 4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2,5-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.99116
• LogD (pH = 7.4): 3.7604277
• Log P: 3.8070629
• 摩尔折射率: 117.3594 cm^3
• 极化性: 42.60803 Å^3
• 极化表面积: 61.42 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: 2.84
• LOG S: -4.24
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5