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

• ChemBase编号: 514550
• 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(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12-15(19(26)22-13(2)21-12)11-17(24)23-9-6-14(7-10-23)18(25)16-5-3-4-8-20-16/h3-5,8,14,18,25H,6-7,9-11H2,1-2H3,(H,21,22,26)
• InChIKey: XBUFCZHCCKBIFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.21717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6172875
• LogD (pH = 7.4): -0.5743086
• Log P: -0.56783515
• 摩尔折射率: 97.629 cm^3
• 极化性: 37.29642 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -1.73
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4