4,6-dimethyl-2-(2-{4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)pyrimidine

• ChemBase编号: 673185
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: c1(c2c(ncn2CCc2nc(cc(n2)C)C)c2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCn1cnc(c1c1cnn(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C23H26N6/c1-16(2)29-14-20(13-25-29)23-22(19-8-6-5-7-9-19)24-15-28(23)11-10-21-26-17(3)12-18(4)27-21/h5-9,12-16H,10-11H2,1-4H3
• InChIKey: WESPAMNOGJHHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(2-{4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)pyrimidine
• IUPAC传统名: 2-{2-[5-(1-isopropylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-4,6-dimethylpyrimidine
• 别名: 2-{2-[5-(1-isopropyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4063773
• LogD (pH = 7.4): 3.5583203
• Log P: 3.5606346
• 摩尔折射率: 126.4282 cm^3
• 极化性: 46.220844 Å^3
• 极化表面积: 61.42 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: 3.36
• LOG S: -4.89
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6