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

• ChemBase编号: 548809
• 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)CCNc1nccc(c1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCNc1nccc(c1)C
• InChI: InChI=1S/C18H17N5O2/c1-12-3-5-20-16(9-12)21-6-8-23-7-4-15-14(18(23)24)10-13(11-19)17(22-15)25-2/h3-5,7,9-10H,6,8H2,1-2H3,(H,20,21)
• InChIKey: PDRMOYCTWCPRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-{2-[(4-methylpyridin-2-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): 0.66467965
• LogD (pH = 7.4): 1.727586
• Log P: 2.0214825
• 摩尔折射率: 95.7074 cm^3
• 极化性: 34.70866 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: 3.08
• LOG S: -4.54
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 5