N-cyclohexyl-3-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)propanamide

• ChemBase编号: 397636
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H22N4O4/c23-14-7-4-10-22-16(14)20-11-13(18(22)26)17(25)19-9-8-15(24)21-12-5-2-1-3-6-12/h4,7,10-12,23H,1-3,5-6,8-9H2,(H,19,25)(H,21,24)
• InChIKey: BKOXHKMUUOHENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)propanamide
• IUPAC传统名: N-cyclohexyl-3-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl}formamido)propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.503769
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.22617537
• LogD (pH = 7.4): 0.222813
• Log P: 0.22621849
• 摩尔折射率: 96.2068 cm^3
• 极化性: 36.013676 Å^3
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.02
• 极化表面积: 112.8 Å^2
• 可自由旋转的化学键: 5