N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 411699
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: C1(=O)N(CCNC(=O)c2cnc(nc2)c2cnccc2)CCO1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C15H15N5O3/c21-14(17-4-5-20-6-7-23-15(20)22)12-9-18-13(19-10-12)11-2-1-3-16-8-11/h1-3,8-10H,4-7H2,(H,17,21)
• InChIKey: QHKJYYRBMZQSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 极化性: 31.19254 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.082009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08304286
• LogD (pH = 7.4): -0.074828565
• Log P: -0.07472177
• 摩尔折射率: 91.8965 cm^3

Provided by Chembridge

• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.44