2-methoxy-6-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 589215
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C16H15N5O3/c1-23-9-12-6-11(19-20-12)8-21-4-3-14-13(16(21)22)5-10(7-17)15(18-14)24-2/h3-6H,8-9H2,1-2H3,(H,19,20)
• InChIKey: CPGOKKHTZSAXMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7626462
• LogD (pH = 7.4): 0.7626653
• Log P: 0.7626838
• 摩尔折射率: 87.4492 cm^3
• 极化性: 32.08753 Å^3
• 极化表面积: 104.13 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.03
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5