6-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 643381
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCNc1c(cncc1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCNc1ccncc1C
• InChI: InChI=1S/C17H15N5O2/c1-11-10-19-4-2-14(11)20-5-7-22-6-3-15-13(17(22)24)8-12(9-18)16(23)21-15/h2-4,6,8,10H,5,7H2,1H3,(H,19,20)(H,21,23)
• InChIKey: LCAZAGLIUHFSFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.688194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3938466
• LogD (pH = 7.4): -1.3549582
• Log P: -1.0855511
• 摩尔折射率: 91.8304 cm^3
• 极化性: 32.69512 Å^3
• 极化表面积: 98.12 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: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.85
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4