N-(1,3-dihydroxypropan-2-yl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 455598
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1cnc(nc1)Nc1ccccc1)CO
• InChI: InChI=1S/C14H16N4O3/c19-8-12(9-20)17-13(21)10-6-15-14(16-7-10)18-11-4-2-1-3-5-11/h1-7,12,19-20H,8-9H2,(H,17,21)(H,15,16,18)
• InChIKey: FZFOROLKFIINSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-hydroxy-1-(hydroxymethyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.754452
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.07767874
• LogD (pH = 7.4): -0.07767526
• Log P: -0.07767334
• 摩尔折射率: 77.3844 cm^3
• 极化性: 28.919256 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.02
• LOG S: -2.63
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6