5-methoxy-4-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-4H-pyran-2-carboxamide

• ChemBase编号: 517804
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1c(occ(c1=O)OC)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C17H20N4O4/c1-24-15-10-25-14(9-13(15)22)17(23)18-5-4-12-8-16(20-11-19-12)21-6-2-3-7-21/h8-11H,2-7H2,1H3,(H,18,23)
• InChIKey: GGTCYQNFMUFDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}pyran-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.345955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.66434455
• LogD (pH = 7.4): 0.72840613
• Log P: 0.7292888
• 摩尔折射率: 94.4155 cm^3
• 极化性: 34.408245 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.17
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6