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

• ChemBase编号: 513998
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1[nH]nc(c1)C)C)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1c(ncn1C(Cc1[nH]nc(c1)C)C)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-4-20-23-11-10-19(25-20)22-21(17-8-6-5-7-9-17)24-14-28(22)16(3)13-18-12-15(2)26-27-18/h5-12,14,16H,4,13H2,1-3H3,(H,26,27)
• InChIKey: QJHKWSVMRMRFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.741028
• LogD (pH = 7.4): 3.8091953
• Log P: 3.8101387
• 摩尔折射率: 111.2842 cm^3
• 极化性: 44.457443 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 3.96
• LOG S: -5.3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6