6-(2,3-dihydroxypropyl)-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 863734
• 分子式: C13H13N3O4
• 平均质量: 275.26002
• 单一同位素质量: 275.09060591
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC(O)CO
• Canonical SMILES: OCC(Cn1ccc2c(c1=O)cc(c(n2)OC)C#N)O
• InChI: InChI=1S/C13H13N3O4/c1-20-12-8(5-14)4-10-11(15-12)2-3-16(13(10)19)6-9(18)7-17/h2-4,9,17-18H,6-7H2,1H3
• InChIKey: JCQDHXUEFRHWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydroxypropyl)-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-(2,3-dihydroxypropyl)-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(2,3-dihydroxypropyl)-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.971475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46366003
• LogD (pH = 7.4): -0.46366015
• Log P: -0.46366003
• 摩尔折射率: 70.4816 cm^3
• 极化性: 26.277695 Å^3
• 极化表面积: 106.68 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: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.92
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 4