N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 842012
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: n1c2ncccc2ccc1C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C21H17N5O2/c1-14-6-8-17(13-24-14)28-21-16(5-3-11-23-21)12-25-20(27)18-9-7-15-4-2-10-22-19(15)26-18/h2-11,13H,12H2,1H3,(H,25,27)
• InChIKey: DBVIIZMYMNEDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.361865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0766554
• LogD (pH = 7.4): 2.2115924
• Log P: 2.2136424
• 摩尔折射率: 104.4429 cm^3
• 极化性: 39.945667 Å^3
• 极化表面积: 89.89 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 5