3-methyl-1-{1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 685890
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2cnc(c3cncnc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cncnc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)8-19(25)16-4-3-7-24(12-16)20(26)15-5-6-18(23-11-15)17-9-21-13-22-10-17/h5-6,9-11,13-14,16H,3-4,7-8,12H2,1-2H3
• InChIKey: TYSZTOYRESHYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-{1-[(6-pyrimidin-5-ylpyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 19.925165
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.153688
• LogD (pH = 7.4): 2.1538956
• Log P: 2.1538985
• 摩尔折射率: 99.7569 cm^3
• 极化性: 39.19062 Å^3
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5