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

• ChemBase编号: 702344
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCOc1cnccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCOc1cccnc1
• InChI: InChI=1S/C17H14N4O3/c18-10-12-9-14-15(20-16(12)22)4-7-21(17(14)23)6-2-8-24-13-3-1-5-19-11-13/h1,3-5,7,9,11H,2,6,8H2,(H,20,22)
• InChIKey: FZJWUVRCUKDJEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56303245
• LogD (pH = 7.4): -0.507648
• Log P: -0.4929991
• 摩尔折射率: 87.924 cm^3
• 极化性: 32.325825 Å^3
• 极化表面积: 95.32 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: 1
• Log P: -0.46
• LOG S: -2.73
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 5