N-{3-[methyl(phenyl)amino]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 664157
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12C(C(=O)NCCCN(c3ccccc3)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C17H23N5O/c1-22(13-6-3-2-4-7-13)11-5-9-19-17(23)16-15-14(8-10-18-16)20-12-21-15/h2-4,6-7,12,16,18H,5,8-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: JRIBQKSOSAYPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[methyl(phenyl)amino]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{3-[methyl(phenyl)amino]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{3-[methyl(phenyl)amino]propyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.88769
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.90105
• LogD (pH = 7.4): 0.50192046
• Log P: 0.60656065
• 摩尔折射率: 91.1181 cm^3
• 极化性: 34.533226 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.79
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6