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

• ChemBase编号: 675550
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1c(N2CCN(Cc3cnc(nc3)SCC)CC2)nccc1OC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C16H22N6OS/c1-3-24-16-18-10-13(11-19-16)12-21-6-8-22(9-7-21)15-17-5-4-14(20-15)23-2/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: RPNXUUJBEREFRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8900944
• LogD (pH = 7.4): 2.4659996
• Log P: 2.481467
• 摩尔折射率: 98.7033 cm^3
• 极化性: 36.775024 Å^3
• 极化表面积: 67.27 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.28
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6