6-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 846641
• 分子式: C16H13N5O4
• 平均质量: 339.30552
• 单一同位素质量: 339.09675392
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H13N5O4/c1-25-14-10(7-17)6-11-12(19-14)3-5-21(15(11)23)4-2-9-8-18-16(24)20-13(9)22/h3,5-6,8H,2,4H2,1H3,(H2,18,20,22,24)
• InChIKey: OJTFFYRDELNUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.436376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07654618
• LogD (pH = 7.4): -0.08042668
• Log P: -0.07649647
• 摩尔折射率: 86.8216 cm^3
• 极化性: 32.04052 Å^3
• 极化表面积: 124.42 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: 2
• Log P: 1.56
• LOG S: -3.27
• 极化表面积: 133.63 Å^2
• 可自由旋转的化学键: 4