2-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 858572
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1c(nccc1CN1CCN(Cc2cc(ccc2)C)CC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H26N4/c1-3-19-20-8-7-18(21-19)15-23-11-9-22(10-12-23)14-17-6-4-5-16(2)13-17/h4-8,13H,3,9-12,14-15H2,1-2H3
• InChIKey: UPJXSAORURDATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• Log P: 3.3477738
• 摩尔折射率: 95.698 cm^3
• 极化性: 36.904022 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89694995
• LogD (pH = 7.4): 2.6681938

Provided by Chembridge

• Log P: 1.18
• LOG S: -1.46
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0