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

• ChemBase编号: 677737
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: n1c(occ1CNC(=O)c1cnc(nc1)c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H15N5O2/c26-19(16-10-22-18(23-11-16)14-6-8-21-9-7-14)24-12-17-13-27-20(25-17)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,24,26)
• InChIKey: INBKMLRYRZETJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.877016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.112036
• LogD (pH = 7.4): 2.1139638
• Log P: 2.1139898
• 摩尔折射率: 119.853 cm^3
• 极化性: 38.443928 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5