9-hydroxy-2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 547299
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n12c(nc(cc1=O)CN1CC(CN3CCCC3)(O)COCC1)c(ccc2)O
• Canonical SMILES: Oc1cccn2c1nc(CN1CCOCC(C1)(O)CN1CCCC1)cc2=O
• InChI: InChI=1S/C19H26N4O4/c24-16-4-3-7-23-17(25)10-15(20-18(16)23)11-22-8-9-27-14-19(26,13-22)12-21-5-1-2-6-21/h3-4,7,10,24,26H,1-2,5-6,8-9,11-14H2
• InChIKey: PKTJKIBXKOOPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.18672
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.985229
• LogD (pH = 7.4): -2.6406589
• Log P: -1.1560255
• 摩尔折射率: 104.4728 cm^3
• 极化性: 39.03745 Å^3
• 极化表面积: 88.84 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: 7
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.97
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4