N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 747437
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12C(C(=O)NCCOc3c4nc(ccc4ccc3)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H21N5O2/c1-12-5-6-13-3-2-4-15(16(13)24-12)26-10-9-21-19(25)18-17-14(7-8-20-18)22-11-23-17/h2-6,11,18,20H,7-10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XHQKABXVTWUNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885573
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6734024
• LogD (pH = 7.4): 0.46987772
• Log P: 0.5699106
• 摩尔折射率: 96.8001 cm^3
• 极化性: 38.766136 Å^3
• 极化表面积: 91.93 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: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.76
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5