2-methoxy-6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 724393
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCNc1c(cncc1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCNc1ccncc1C
• InChI: InChI=1S/C18H17N5O2/c1-12-11-20-5-3-15(12)21-6-8-23-7-4-16-14(18(23)24)9-13(10-19)17(22-16)25-2/h3-5,7,9,11H,6,8H2,1-2H3,(H,20,21)
• InChIKey: RQQQDMVRCUUPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-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: 1
• LogD (pH = 5.5): 0.44244188
• LogD (pH = 7.4): 0.49483222
• Log P: 1.4270248
• 摩尔折射率: 95.3939 cm^3
• 极化性: 34.706093 Å^3
• 极化表面积: 91.14 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.56
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 5