2-methyl-6-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 558949
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CCC(c3ncncc3C)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C17H19N3O3/c1-11-9-18-10-19-16(11)13-3-5-20(6-4-13)17(22)15-8-14(21)7-12(2)23-15/h7-10,13H,3-6H2,1-2H3
• InChIKey: LQEYXDZSNPOIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]pyran-4-one
• 别名: 2-methyl-6-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0522472
• LogD (pH = 7.4): 1.0522714
• Log P: 1.0522716
• 摩尔折射率: 88.7687 cm^3
• 极化性: 32.458878 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.63
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2