2,5-dioxo-6-[2-(pyridin-3-yloxy)propyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 406776
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(Oc1cnccc1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(Oc1cccnc1)C
• InChI: InChI=1S/C17H14N4O3/c1-11(24-13-3-2-5-19-9-13)10-21-6-4-15-14(17(21)23)7-12(8-18)16(22)20-15/h2-7,9,11H,10H2,1H3,(H,20,22)
• InChIKey: MWJJJUWVUDGAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-[2-(pyridin-3-yloxy)propyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-[2-(pyridin-3-yloxy)propyl]-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-[2-(pyridin-3-yloxy)propyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20437062
• LogD (pH = 7.4): -0.15100309
• Log P: -0.13638382
• 摩尔折射率: 87.4774 cm^3
• 极化性: 32.325626 Å^3
• 极化表面积: 95.32 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.75
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 4