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

• ChemBase编号: 479639
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C19H24N4OS/c1-3-17-12-20-15(2)21-19(17)23-8-6-22(7-9-23)13-18-11-16(14-25-18)5-4-10-24/h11-12,14,24H,3,6-10,13H2,1-2H3
• InChIKey: KMNWJSHTXJCLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(5-ethyl-2-methylpyrimidin-4-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): 1.0617565
• LogD (pH = 7.4): 3.142997
• Log P: 3.3982477
• 摩尔折射率: 101.7314 cm^3
• 极化性: 38.331985 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.15
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6