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

• ChemBase编号: 546712
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCc1ccncc1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCCc1ccncc1
• InChI: InChI=1S/C18H16N4O2/c1-24-17-14(12-19)11-15-16(21-17)6-10-22(18(15)23)9-2-3-13-4-7-20-8-5-13/h4-8,10-11H,2-3,9H2,1H3
• InChIKey: FJRPXLVHKNQYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-oxo-6-[3-(pyridin-4-yl)propyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-5-oxo-6-[3-(pyridin-4-yl)propyl]-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-5-oxo-6-(3-pyridin-4-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): 1.9801073
• LogD (pH = 7.4): 2.0950642
• Log P: 2.0968075
• 摩尔折射率: 90.0385 cm^3
• 极化性: 33.633656 Å^3
• 极化表面积: 79.11 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: 2.9
• LOG S: -2.98
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 5