N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 640187
• 分子式: C14H11N5O2
• 平均质量: 281.26944
• 单一同位素质量: 281.09127462
• SMILES: c1(C(=O)NCc2nocc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1nocc1
• InChI: InChI=1S/C14H11N5O2/c20-14(18-9-12-3-6-21-19-12)11-7-16-13(17-8-11)10-1-4-15-5-2-10/h1-8H,9H2,(H,18,20)
• InChIKey: WINSVEIXNLFLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.862115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5237604
• LogD (pH = 7.4): 0.5256873
• Log P: 0.5257133
• 摩尔折射率: 85.484 cm^3
• 极化性: 28.202837 Å^3
• 极化表面积: 93.8 Å^2