8-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-7-carboxamide

• ChemBase编号: 444306
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(c2ncccc2cc1)O)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1ccc2c(c1O)nccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20N4O2/c1-12-17(15-6-8-21-9-14(15)10-23-12)11-24-20(26)16-5-4-13-3-2-7-22-18(13)19(16)25/h2-5,7,10,21,25H,6,8-9,11H2,1H3,(H,24,26)
• InChIKey: NVKLKTIISHSCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-7-carboxamide
• IUPAC传统名: 8-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-7-carboxamide
• 别名: 8-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-7-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7428513
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.060057
• LogD (pH = 7.4): 0.49211714
• Log P: 0.77785164
• 摩尔折射率: 99.5401 cm^3
• 极化性: 38.926777 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 1.83
• LOG S: -1.42
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3