N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 785701
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C19H17FN4O2/c1-12(13-7-8-17(25)16(20)9-13)23-18(26)14-10-21-19(22-11-14)24-15-5-3-2-4-6-15/h2-12,25H,1H3,(H,23,26)(H,21,22,24)
• InChIKey: SLSBOKRYXVAVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.395243
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2223947
• LogD (pH = 7.4): 3.1814506
• Log P: 3.2229483
• 摩尔折射率: 96.3583 cm^3
• 极化性: 35.669495 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.32
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5