6-{[4-(dimethylamino)oxan-4-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 444734
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1(N(C)C)CCOCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC1(CCOCC1)N(C)C
• InChI: InChI=1S/C17H20N4O3/c1-20(2)17(4-7-24-8-5-17)11-21-6-3-14-13(16(21)23)9-12(10-18)15(22)19-14/h3,6,9H,4-5,7-8,11H2,1-2H3,(H,19,22)
• InChIKey: DRKRUIXSDMGIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(dimethylamino)oxan-4-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[4-(dimethylamino)oxan-4-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.604371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.253567
• LogD (pH = 7.4): -2.652675
• Log P: -1.6677256
• 摩尔折射率: 91.0475 cm^3
• 极化性: 33.64593 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.02
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 3