4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 747790
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N(C(c1nocc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C18H18N4O3/c1-11-4-6-13(7-5-11)16-19-10-14(17(23)20-16)18(24)22(3)12(2)15-8-9-25-21-15/h4-10,12H,1-3H3,(H,19,20,23)
• InChIKey: OTNJAYMAXORLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-isoxazol-3-ylethyl)-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.782386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0162907
• LogD (pH = 7.4): 4.0161195
• Log P: 4.0162945
• 摩尔折射率: 104.3671 cm^3
• 极化性: 35.13769 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4