6-(1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 553353
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2sc(C#CCO)cc2)CCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-19-17(10-18(23)20-13)14-4-2-8-21(11-14)12-16-7-6-15(24-16)5-3-9-22/h6-7,10,14,22H,2,4,8-9,11-12H2,1H3,(H,19,20,23)
• InChIKey: RZHINNPFGOYQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.653625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4615982
• LogD (pH = 7.4): 2.251939
• Log P: 3.1134546
• 摩尔折射率: 93.5393 cm^3
• 极化性: 35.98219 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.53
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5