5-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 619809
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(C(=O)N2CC(c3nc(no3)CCOC)CCC2)c(nc(nc1)C)O
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C16H21N5O4/c1-10-17-8-12(14(22)18-10)16(23)21-6-3-4-11(9-21)15-19-13(20-25-15)5-7-24-2/h8,11H,3-7,9H2,1-2H3,(H,17,18,22)
• InChIKey: TVZAVMQXRRIQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2-methylpyrimidin-4-ol
• 别名: 5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}carbonyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.940122
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6710702
• LogD (pH = 7.4): 1.6709539
• Log P: 1.6710757
• 摩尔折射率: 90.9891 cm^3
• 极化性: 33.226234 Å^3
• 极化表面积: 114.47 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: 8
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.98
• 极化表面积: 114.47 Å^2
• 可自由旋转的化学键: 5