4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrimidine

• ChemBase编号: 694270
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c1(nc(ncc1C)C)N1CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C17H24N6S/c1-4-24-17-19-10-15(11-20-17)12-22-5-7-23(8-6-22)16-13(2)9-18-14(3)21-16/h9-11H,4-8,12H2,1-3H3
• InChIKey: RGNKNVBKJGKPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrimidine
• IUPAC传统名: 4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrimidine
• 别名: 4-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6552808
• LogD (pH = 7.4): 2.9397914
• Log P: 2.9825635
• 摩尔折射率: 101.9597 cm^3
• 极化性: 37.770493 Å^3
• 极化表面积: 58.04 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: 1.88
• LOG S: -2.31
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5