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

• ChemBase编号: 688293
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4/c1-2-21-22-10-9-19(23-21)16-24-11-13-25(14-12-24)20-8-7-17-5-3-4-6-18(17)15-20/h3-6,9-10,20H,2,7-8,11-16H2,1H3
• InChIKey: ZGLKJNFLXYDDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.3916812
• Log P: 3.6351032
• 摩尔折射率: 102.9926 cm^3
• 极化性: 39.7801 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62926084

Provided by Chembridge

• Log P: 1.76
• LOG S: -2.15
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0