5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 736644
• 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(nc1C)C)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12-4-5-16(20-11-12)19(26)6-8-23(9-7-19)17(24)10-15-13(2)21-14(3)22-18(15)25/h4-5,11,26H,6-10H2,1-3H3,(H,21,22,25)
• InChIKey: OUOMHZQFMDISLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.617498
• LogD (pH = 7.4): -0.5063696
• Log P: -0.4988236
• 摩尔折射率: 98.1467 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: 0.13
• LOG S: -3.22
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3