2-methyl-6-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 833306
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: s1c(ccc1CN1CCC(c2nc(nc(c2)O)C)CC1)C1OCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H25N3O2S/c1-13-20-16(11-19(23)21-13)14-6-8-22(9-7-14)12-15-4-5-18(25-15)17-3-2-10-24-17/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,20,21,23)
• InChIKey: YIWPQRLWNXBXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperidin-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.694818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81198597
• LogD (pH = 7.4): 2.6026018
• Log P: 3.584927
• 摩尔折射率: 100.0238 cm^3
• 极化性: 38.261948 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.17
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4