2-(butylsulfanyl)-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine

• ChemBase编号: 410610
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: N1(C(CN(Cc2cnc(nc2)SCCCC)CC1)c1ccccc1)C
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4S/c1-3-4-12-25-20-21-13-17(14-22-20)15-24-11-10-23(2)19(16-24)18-8-6-5-7-9-18/h5-9,13-14,19H,3-4,10-12,15-16H2,1-2H3
• InChIKey: OGHKZBBEYCMKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine
• 别名: 2-(butylthio)-5-[(4-methyl-3-phenylpiperazin-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): 1.7002367
• LogD (pH = 7.4): 3.462383
• Log P: 4.1496162
• 摩尔折射率: 108.2256 cm^3
• 极化性: 41.97464 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.27
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7