6-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 854060
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1c(nc[nH]c1=O)C1CCN(Cc2sc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCC(CC1)c1nc[nH]c(=O)c1)(O)C
• InChI: InChI=1S/C19H23N3O2S/c1-19(2,24)8-5-15-3-4-16(25-15)12-22-9-6-14(7-10-22)17-11-18(23)21-13-20-17/h3-4,11,13-14,24H,6-7,9-10,12H2,1-2H3,(H,20,21,23)
• InChIKey: IXGSUKHVIZWQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.511484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1037269
• LogD (pH = 7.4): 0.586383
• Log P: 1.640567
• 摩尔折射率: 98.9902 cm^3
• 极化性: 37.894394 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 0.31
• LOG S: -3.38
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5