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

• ChemBase编号: 490821
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCn1c(=O)cccc1C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCCn1c(C)cccc1=O
• InChI: InChI=1S/C19H18N4O3/c1-13-5-3-6-17(24)23(13)9-4-8-22-10-7-16-15(19(22)25)11-14(12-20)18(21-16)26-2/h3,5-7,10-11H,4,8-9H2,1-2H3
• InChIKey: DVGBCDHSERTRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-5-oxo-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): 1.1878223
• LogD (pH = 7.4): 1.1878223
• Log P: 1.1878223
• 摩尔折射率: 99.8843 cm^3
• 极化性: 36.005478 Å^3
• 极化表面积: 86.53 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: 2.44
• LOG S: -4.1
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 5