6-methyl-4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-4H-pyran-2-carboxamide

• ChemBase编号: 430958
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N4O3/c1-12-8-14(22)9-15(24-12)16(23)20-10-13-4-2-7-21(11-13)17-18-5-3-6-19-17/h3,5-6,8-9,13H,2,4,7,10-11H2,1H3,(H,20,23)
• InChIKey: MWAMYAHCZUGGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyran-2-carboxamide
• 别名: 6-methyl-4-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.471172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0107355
• LogD (pH = 7.4): 1.0129434
• Log P: 1.0129716
• 摩尔折射率: 93.0579 cm^3
• 极化性: 33.687965 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.15
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4