2-methoxy-5-oxo-6-[3-(pyrrolidin-1-yl)propyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 517282
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCN1CCCC1
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)CCCN1CCCC1
• InChI: InChI=1S/C17H20N4O2/c1-23-16-13(12-18)11-14-15(19-16)5-10-21(17(14)22)9-4-8-20-6-2-3-7-20/h5,10-11H,2-4,6-9H2,1H3
• InChIKey: GGDMFBNTTHUKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-oxo-6-[3-(pyrrolidin-1-yl)propyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-5-oxo-6-[3-(pyrrolidin-1-yl)propyl]-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-5-oxo-6-(3-pyrrolidin-1-ylpropyl)-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9552374
• LogD (pH = 7.4): -0.47710747
• Log P: 1.3411787
• 摩尔折射率: 88.6523 cm^3
• 极化性: 33.10588 Å^3
• 极化表面积: 69.46 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: 0
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 5