N-(3-methoxypropyl)-N-[(4-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 534506
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1ccc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)C1NCCc2c1nc[nH]2)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-4-6-15(7-5-14)12-23(10-3-11-25-2)19(24)18-17-16(8-9-20-18)21-13-22-17/h4-7,13,18,20H,3,8-12H2,1-2H3,(H,21,22)
• InChIKey: BEYQSCBRXAYAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-[(4-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-[(4-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(3-methoxypropyl)-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1566511
• LogD (pH = 7.4): 1.0056406
• Log P: 1.111391
• 摩尔折射率: 98.1945 cm^3
• 极化性: 37.688194 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.02
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7