4-(4-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-ethylpyrimidine

• ChemBase编号: 591653
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: c1(N2CCN(Cc3cnc(nc3)SC(CC)C)CC2)cc(ncn1)CC
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCN(CC1)c1ncnc(c1)CC)C
• InChI: InChI=1S/C19H28N6S/c1-4-15(3)26-19-20-11-16(12-21-19)13-24-6-8-25(9-7-24)18-10-17(5-2)22-14-23-18/h10-12,14-15H,4-9,13H2,1-3H3
• InChIKey: JEUCGXHGAOSCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-ethylpyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(sec-butylthio)-5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5265994
• LogD (pH = 7.4): 3.5963886
• Log P: 3.6275778
• 摩尔折射率: 110.5045 cm^3
• 极化性: 41.528778 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.26
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7