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

• ChemBase编号: 543122
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C20H20N4O3/c1-12-5-7-14(8-6-12)18-21-11-15(19(25)22-18)20(26)24-9-3-4-16(24)17-10-13(2)23-27-17/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,21,22,25)
• InChIKey: AHLFWLQZJNNAOA-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-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.778699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8448195
• LogD (pH = 7.4): 3.844651
• Log P: 3.8448274
• 摩尔折射率: 112.0756 cm^3
• 极化性: 38.011387 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: 1.32
• LOG S: -2.98
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3