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

• ChemBase编号: 727374
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H24N6/c1-3-15-17-5-4-14(19-15)12-21-8-10-22(11-9-21)13-16-18-6-7-20(16)2/h4-7H,3,8-13H2,1-2H3
• InChIKey: XSSTVVGZHNCHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1786222
• LogD (pH = 7.4): 1.0330487
• Log P: 1.0940132
• 摩尔折射率: 87.8353 cm^3
• 极化性: 33.682625 Å^3
• 极化表面积: 50.08 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: 0
• Log P: -0.68
• LOG S: -1.11
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5