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

• ChemBase编号: 655682
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)C(c1nocc1)C
• InChI: InChI=1S/C17H17N5O2/c1-12(15-8-9-24-21-15)22(2)16(23)13-10-18-17(19-11-13)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,18,19,20)
• InChIKey: DMRBUILTXZPJFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.808077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.205689
• LogD (pH = 7.4): 2.2056925
• Log P: 2.2056944
• 摩尔折射率: 90.0526 cm^3
• 极化性: 33.228653 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 0.12
• LOG S: -2.97
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5