4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 845167
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2nc(nc(n3nccc3)c2)C)CC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCN(CC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C19H26N8/c1-4-17-21-14(2)16(24-17)13-25-8-10-26(11-9-25)18-12-19(23-15(3)22-18)27-7-5-6-20-27/h5-7,12H,4,8-11,13H2,1-3H3,(H,21,24)
• InChIKey: PEWVUYOSHPOYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}-2-methyl-6-(pyrazol-1-yl)pyrimidine
• 别名: 4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.4634075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14780417
• LogD (pH = 7.4): 2.102108
• Log P: 2.3347647
• 摩尔折射率: 107.9181 cm^3
• 极化性: 39.63249 Å^3
• 极化表面积: 78.76 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: 1.92
• LOG S: -2.5
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5