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

• ChemBase编号: 791917
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCn1nc(nc1C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCn1nc(nc1C)C
• InChI: InChI=1S/C16H16N6O2/c1-10-18-11(2)22(20-10)7-6-21-5-4-14-13(16(21)23)8-12(9-17)15(19-14)24-3/h4-5,8H,6-7H2,1-3H3
• InChIKey: UOCRHZZUDKCEDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.274066
• LogD (pH = 7.4): 1.2749878
• Log P: 1.2749996
• 摩尔折射率: 99.4584 cm^3
• 极化性: 32.197754 Å^3
• 极化表面积: 96.93 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 98.62 Å^2
• 可自由旋转的化学键: 4