5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 786955
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)c1c(nc(nc1)c1sccc1)O
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C17H16N4O3S/c1-10-8-13(24-20-10)12-4-2-6-21(12)17(23)11-9-18-15(19-16(11)22)14-5-3-7-25-14/h3,5,7-9,12H,2,4,6H2,1H3,(H,18,19,22)
• InChIKey: GCMUUMVNQYXPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.659057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.984644
• LogD (pH = 7.4): 2.9844189
• Log P: 2.9846513
• 摩尔折射率: 103.9243 cm^3
• 极化性: 34.985252 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.2
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3