3-(5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 609684
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1c(N2CCN(Cc3scc(C#CCO)c3)CC2)nccc1OC
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C17H20N4O2S/c1-23-16-4-5-18-17(19-16)21-8-6-20(7-9-21)12-15-11-14(13-24-15)3-2-10-22/h4-5,11,13,22H,6-10,12H2,1H3
• InChIKey: GCZUTCWNFWBDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84338415
• LogD (pH = 7.4): 2.283739
• Log P: 2.46432
• 摩尔折射率: 93.874 cm^3
• 极化性: 35.51011 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.56
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6