N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 703284
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: n1c(occ1CNC(=O)c1cnc(nc1)Nc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H17N5O2/c27-19(16-11-23-21(24-12-16)26-17-9-5-2-6-10-17)22-13-18-14-28-20(25-18)15-7-3-1-4-8-15/h1-12,14H,13H2,(H,22,27)(H,23,24,26)
• InChIKey: GIAGRUARLHVUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.701747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.015364
• LogD (pH = 7.4): 3.0153682
• Log P: 3.0153704
• 摩尔折射率: 115.031 cm^3
• 极化性: 39.794197 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6