N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 853251
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1ccc(F)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c21-17-8-6-15(7-9-17)14-25(10-11-26)19(27)16-12-22-20(23-13-16)24-18-4-2-1-3-5-18/h1-9,12-13,26H,10-11,14H2,(H,22,23,24)
• InChIKey: BPOZVWORRFSKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(4-fluorobenzyl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.806694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6435075
• LogD (pH = 7.4): 2.643511
• Log P: 2.6435127
• 摩尔折射率: 101.1476 cm^3
• 极化性: 37.519554 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7