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

• ChemBase编号: 592442
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1ccnc1c1ccnc(n1)CC
• InChI: InChI=1S/C15H18N6/c1-3-14-16-6-5-13(19-14)15-17-7-8-20(15)10-12-9-18-21(4-2)11-12/h5-9,11H,3-4,10H2,1-2H3
• InChIKey: WHLUMSMVBBBIOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.138269
• LogD (pH = 7.4): 2.1401372
• Log P: 2.140161
• 摩尔折射率: 102.8193 cm^3
• 极化性: 30.998676 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: 1.15
• LOG S: -2.24
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5