6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 754799
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c12c(=O)n(Cc3c(c(ncc3CO)C)O)ccc1nc(c(c2)C#N)OC
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C18H16N4O4/c1-10-16(24)14(12(9-23)7-20-10)8-22-4-3-15-13(18(22)25)5-11(6-19)17(21-15)26-2/h3-5,7,23-24H,8-9H2,1-2H3
• InChIKey: XPULHZUNPQBQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.697225
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.08374283
• LogD (pH = 7.4): 0.395792
• Log P: 0.4240327
• 摩尔折射率: 94.0708 cm^3
• 极化性: 34.836163 Å^3
• 极化表面积: 119.57 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: 7
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.25
• 极化表面积: 121.26 Å^2
• 可自由旋转的化学键: 4