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

• ChemBase编号: 751268
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)Cc1c([nH]nc1C)C
• Canonical SMILES: COc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H20N6O/c1-13-17(14(2)25-24-13)11-26-12-23-18(15-7-5-4-6-8-15)19(26)16-9-21-20(27-3)22-10-16/h4-10,12H,11H2,1-3H3,(H,24,25)
• InChIKey: BPGGSUUPRBWRSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.066282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.495315
• LogD (pH = 7.4): 2.6337998
• Log P: 2.635947
• 摩尔折射率: 104.8021 cm^3
• 极化性: 41.489994 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.93
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5