6-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 708180
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C16H19N3O3S/c1-22-9-12-4-5-14(23-12)16(21)19-6-2-3-11(8-19)13-7-15(20)18-10-17-13/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,17,18,20)
• InChIKey: YVNBRVUJGLLGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1166947
• LogD (pH = 7.4): 2.116677
• Log P: 2.1166973
• 摩尔折射率: 88.3633 cm^3
• 极化性: 33.16271 Å^3
• 极化表面积: 75.55 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: -0.29
• LOG S: -2.69
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4