2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 864111
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(nc(cc1=O)CN1CCC(c3ncc(cc3)C)(CC1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cc(=O)n2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-8-25-19(11-15)23-17(12-20(25)26)14-24-9-6-21(27,7-10-24)18-4-3-16(2)13-22-18/h3-5,8,11-13,27H,6-7,9-10,14H2,1-2H3
• InChIKey: XJPGZXPMHOYDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-8-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 13.399259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48480168
• LogD (pH = 7.4): 1.0523213
• Log P: 1.2932376
• 摩尔折射率: 107.0395 cm^3
• 极化性: 39.984173 Å^3
• 极化表面积: 69.03 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: 1
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3