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

• ChemBase编号: 525669
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCn1nc(nc1C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCCn1nc(nc1C)C
• InChI: InChI=1S/C17H18N6O2/c1-11-19-12(2)23(21-11)7-4-6-22-8-5-15-14(17(22)24)9-13(10-18)16(20-15)25-3/h5,8-9H,4,6-7H2,1-3H3
• InChIKey: DSYFFDBAQFOCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-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): 1.3470998
• LogD (pH = 7.4): 1.348043
• Log P: 1.348055
• 摩尔折射率: 104.3238 cm^3
• 极化性: 34.029175 Å^3
• 极化表面积: 96.93 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: 0
• Log P: 1.72
• LOG S: -3.4
• 极化表面积: 98.62 Å^2
• 可自由旋转的化学键: 5