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

• ChemBase编号: 852340
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1nc(nc(c1)O)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H15N5O3/c1-10-19-12(8-15(23)20-10)3-5-22-6-4-14-13(17(22)24)7-11(9-18)16(21-14)25-2/h4,6-8H,3,5H2,1-2H3,(H,19,20,23)
• InChIKey: DQLAWIRPTLLVHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008681
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0644786
• LogD (pH = 7.4): 2.0644813
• Log P: 2.0644917
• 摩尔折射率: 90.5997 cm^3
• 极化性: 33.330948 Å^3
• 极化表面积: 112.23 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: 1
• Log P: 0.9
• LOG S: -2.69
• 极化表面积: 113.92 Å^2
• 可自由旋转的化学键: 4