6-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 479669
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cc2c(nc1)CCC2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cnc2c(c1)CCC2
• InChI: InChI=1S/C18H14N4O2/c19-8-13-7-14-16(21-17(13)23)4-5-22(18(14)24)10-11-6-12-2-1-3-15(12)20-9-11/h4-7,9H,1-3,10H2,(H,21,23)
• InChIKey: DAPUNOVELMKQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030079203
• LogD (pH = 7.4): 0.38744068
• Log P: 0.40906617
• 摩尔折射率: 89.5764 cm^3
• 极化性: 32.58135 Å^3
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.6
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 2