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

• ChemBase编号: 608931
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1nccnc1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1cnccn1
• InChI: InChI=1S/C16H13N5O2/c1-23-15-11(9-17)8-13-14(20-15)3-7-21(16(13)22)6-2-12-10-18-4-5-19-12/h3-5,7-8,10H,2,6H2,1H3
• InChIKey: SQUYABNJBKNMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-oxo-6-[2-(pyrazin-2-yl)ethyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-5-oxo-6-[2-(pyrazin-2-yl)ethyl]-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-5-oxo-6-(2-pyrazin-2-ylethyl)-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): 0.46438545
• LogD (pH = 7.4): 0.46438977
• Log P: 0.46438983
• 摩尔折射率: 82.7028 cm^3
• 极化性: 30.925228 Å^3
• 极化表面积: 92.0 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: 1.47
• LOG S: -2.96
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4