N-(1,2-oxazol-3-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 378739
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c1(ncc(C(=O)NCc2nocc2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C15H13N5O2/c21-14(16-10-13-6-7-22-20-13)11-8-17-15(18-9-11)19-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,21)(H,17,18,19)
• InChIKey: DBYAWFBFPJXNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(isoxazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.697995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4132485
• LogD (pH = 7.4): 1.4132519
• Log P: 1.413254
• 摩尔折射率: 80.662 cm^3
• 极化性: 29.561102 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.79
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5