6-({7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 552371
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c3c(cc1)nccc3)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)c(=O)cc(n2)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C18H14N4O2/c1-12-4-5-16-20-13(9-17(23)22(16)10-12)11-21-8-6-15-14(18(21)24)3-2-7-19-15/h2-10H,11H2,1H3
• InChIKey: DNEPLLFYXAVLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-({7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,6-naphthyridin-5-one
• 别名: 7-methyl-2-[(5-oxo-1,6-naphthyridin-6(5H)-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.91
• 极化表面积: 69.26 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0160881
• LogD (pH = 7.4): 1.0190243
• Log P: 1.0190618
• 摩尔折射率: 92.0411 cm^3
• 极化性: 33.22851 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 2