9-hydroxy-3-[4-(2-propoxyethyl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 776942
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H24N4O4/c1-2-11-26-12-10-20-6-8-21(9-7-20)17(24)14-13-19-16-15(23)4-3-5-22(16)18(14)25/h3-5,13,23H,2,6-12H2,1H3
• InChIKey: AUTXHUZELHDJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-[4-(2-propoxyethyl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-[4-(2-propoxyethyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.5497465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1891983
• LogD (pH = 7.4): 0.081761755
• Log P: 0.19836895
• 摩尔折射率: 98.9526 cm^3
• 极化性: 37.000675 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6