5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 368793
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)16-21-11-14(17(24)22-16)18(25)23-8-6-19(26,7-9-23)15-5-4-13(3)10-20-15/h4-5,10-12,26H,6-9H2,1-3H3,(H,21,22,24)
• InChIKey: XKYCSVQMNCAVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.952332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49126458
• LogD (pH = 7.4): 0.59763634
• Log P: 0.6099915
• 摩尔折射率: 96.9798 cm^3
• 极化性: 37.221275 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.7
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3