2,5-dioxo-6-[4-(pyrrolidin-1-yl)butyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 782195
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCCN1CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCCN1CCCC1
• InChI: InChI=1S/C17H20N4O2/c18-12-13-11-14-15(19-16(13)22)5-10-21(17(14)23)9-4-3-8-20-6-1-2-7-20/h5,10-11H,1-4,6-9H2,(H,19,22)
• InChIKey: VFKAUZMPZCSUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-[4-(pyrrolidin-1-yl)butyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-[4-(pyrrolidin-1-yl)butyl]-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(4-pyrrolidin-1-ylbutyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.812013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4132278
• LogD (pH = 7.4): -2.3475773
• Log P: -1.1511428
• 摩尔折射率: 89.7334 cm^3
• 极化性: 32.929134 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.81
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 5