5-(3-hydroxyazetidine-1-carbonyl)-2-(3-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 716976
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N1(C(=O)c2c(nc(nc2)c2cc(ccc2)C)O)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C15H15N3O3/c1-9-3-2-4-10(5-9)13-16-6-12(14(20)17-13)15(21)18-7-11(19)8-18/h2-6,11,19H,7-8H2,1H3,(H,16,17,20)
• InChIKey: WGTHUVLIURFAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxyazetidine-1-carbonyl)-2-(3-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-(3-hydroxyazetidine-1-carbonyl)-2-(3-methylphenyl)pyrimidin-4-ol
• 别名: 5-[(3-hydroxyazetidin-1-yl)carbonyl]-2-(3-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.778545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3388762
• LogD (pH = 7.4): 2.3387034
• Log P: 2.3388798
• 摩尔折射率: 88.3343 cm^3
• 极化性: 29.456532 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.4
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2