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

• ChemBase编号: 654989
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c1(ncc(CN2CCN(Cc3cc(ccc3)C)CC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H26N4S/c1-3-24-19-20-12-18(13-21-19)15-23-9-7-22(8-10-23)14-17-6-4-5-16(2)11-17/h4-6,11-13H,3,7-10,14-15H2,1-2H3
• InChIKey: LFVGTBIXTHGRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-(ethylthio)-5-{[4-(3-methylbenzyl)piperazin-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): 1.1894366
• LogD (pH = 7.4): 2.95115
• Log P: 3.6361794
• 摩尔折射率: 104.4716 cm^3
• 极化性: 40.050156 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: 3.95
• LOG S: -4.06
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6