2-(benzylsulfanyl)-5-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 512581
• 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)SCc2ccccc2)CC1)C)C(C)C
• Canonical SMILES: CC(N1CCN(CC1C)Cc1cnc(nc1)SCc1ccccc1)C
• InChI: InChI=1S/C20H28N4S/c1-16(2)24-10-9-23(13-17(24)3)14-19-11-21-20(22-12-19)25-15-18-7-5-4-6-8-18/h4-8,11-12,16-17H,9-10,13-15H2,1-3H3
• InChIKey: KBXAZLQWUPMANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-5-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(benzylsulfanyl)-5-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]pyrimidine
• 别名: 2-(benzylthio)-5-[(4-isopropyl-3-methylpiperazin-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): 0.9241078
• LogD (pH = 7.4): 2.6268308
• Log P: 3.955908
• 摩尔折射率: 108.268 cm^3
• 极化性: 41.976757 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.23
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6