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

• ChemBase编号: 615859
• 分子式: C16H17ClN4OS
• 平均质量: 348.85038
• 单一同位素质量: 348.08115986
• SMILES: c1(N2CCN(Cc3scc(C#CCO)c3)CC2)ncc(cn1)Cl
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1ncc(cn1)Cl
• InChI: InChI=1S/C16H17ClN4OS/c17-14-9-18-16(19-10-14)21-5-3-20(4-6-21)11-15-8-13(12-23-15)2-1-7-22/h8-10,12,22H,3-7,11H2
• InChIKey: ZWLZVBGLHPBCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(5-chloropyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0004528
• LogD (pH = 7.4): 2.446106
• Log P: 2.6315782
• 摩尔折射率: 91.9021 cm^3
• 极化性: 34.895496 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.42
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5