3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 433058
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H24N4O3/c1-11-8-12(2)22(4)18(25)17(11)19(26)23-7-5-6-14(10-23)15-9-16(24)21-13(3)20-15/h8-9,14H,5-7,10H2,1-4H3,(H,20,21,24)
• InChIKey: IIOWUUCHAAEFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1,4,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5376569
• LogD (pH = 7.4): 1.5376582
• Log P: 1.5376691
• 摩尔折射率: 100.5498 cm^3
• 极化性: 37.19424 Å^3
• 极化表面积: 86.63 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: 1
• Log P: -0.44
• LOG S: -2.73
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2