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

• ChemBase编号: 817083
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H25N5/c1-3-17-19-7-4-16(20-17)13-21-9-5-15(6-10-21)12-22-11-8-18-14(22)2/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3
• InChIKey: SOCONQBOMNUMFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.99434227
• LogD (pH = 7.4): 1.3167568
• Log P: 1.8387555
• 摩尔折射率: 88.6253 cm^3
• 极化性: 33.923103 Å^3
• 极化表面积: 46.84 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: 0.43
• LOG S: -0.74
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5