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

• ChemBase编号: 785835
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1c(c(c(cn1)C)O)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1ncc(c(c1C)O)C
• InChI: InChI=1S/C18H16N4O3/c1-10-8-20-15(11(2)16(10)23)9-22-5-4-14-13(18(22)24)6-12(7-19)17(21-14)25-3/h4-6,8H,9H2,1-3H3,(H,20,23)
• InChIKey: SBXOHCFDTWQEHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.790678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1653461
• LogD (pH = 7.4): 2.1681151
• Log P: 2.1683269
• 摩尔折射率: 92.2236 cm^3
• 极化性: 34.110954 Å^3
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 3