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

• ChemBase编号: 713381
• 分子式: C14H12N6O2
• 平均质量: 296.28408
• 单一同位素质量: 296.10217365
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1nc([nH]n1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1n[nH]c(n1)C
• InChI: InChI=1S/C14H12N6O2/c1-8-16-12(19-18-8)7-20-4-3-11-10(14(20)21)5-9(6-15)13(17-11)22-2/h3-5H,7H2,1-2H3,(H,16,18,19)
• InChIKey: XFRBUQWHXRULSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.71
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.1255308
• LogD (pH = 7.4): 1.1193516
• Log P: 1.1289088
• 摩尔折射率: 79.6523 cm^3
• 极化性: 28.613972 Å^3
• 极化表面积: 107.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.041903
• 质子受体: 6