4-methoxy-6-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 664886
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(N2CCN(Cc3ccc(c4ncccc4)cc3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-27-21-14-20(23-16-24-21)26-12-10-25(11-13-26)15-17-5-7-18(8-6-17)19-4-2-3-9-22-19/h2-9,14,16H,10-13,15H2,1H3
• InChIKey: AOCZVCIUGFDVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methoxy-6-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-methoxy-6-[4-(4-pyridin-2-ylbenzyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5333889
• LogD (pH = 7.4): 3.2183716
• Log P: 3.576019
• 摩尔折射率: 107.5111 cm^3
• 极化性: 41.8664 Å^3
• 极化表面积: 54.38 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: 3.15
• LOG S: -3.52
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5