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

• ChemBase编号: 671605
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-10-7-11(2)19-17(24)16(10)18(25)22-6-4-5-13(9-22)14-8-15(23)21-12(3)20-14/h7-8,13H,4-6,9H2,1-3H3,(H,19,24)(H,20,21,23)
• InChIKey: WTOIFJGHAQULHF-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]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.989089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3020692
• LogD (pH = 7.4): 1.3019792
• Log P: 1.3020822
• 摩尔折射率: 95.6531 cm^3
• 极化性: 35.35929 Å^3
• 极化表面积: 95.42 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: 2
• Log P: -0.79
• LOG S: -2.33
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2