3-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 842474
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(N2CCN(Cc3scc(C#CCO)c3)CC2)nc(cnc1C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C18H22N4OS/c1-14-11-19-15(2)18(20-14)22-7-5-21(6-8-22)12-17-10-16(13-24-17)4-3-9-23/h10-11,13,23H,5-9,12H2,1-2H3
• InChIKey: UKYCDHAUOZAQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(3,6-dimethylpyrazin-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): -0.02561202
• LogD (pH = 7.4): 1.4744978
• Log P: 1.694111
• 摩尔折射率: 95.6697 cm^3
• 极化性: 36.495132 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: 1.06
• LOG S: -1.59
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5