N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 345534
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12C(C(=O)NCCCNc3ncc(cc3)C)NCCc2[nH]cn1
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H22N6O/c1-11-3-4-13(20-9-11)17-6-2-7-19-16(23)15-14-12(5-8-18-15)21-10-22-14/h3-4,9-10,15,18H,2,5-8H2,1H3,(H,17,20)(H,19,23)(H,21,22)
• InChIKey: OXBJYMDYYRDAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.886404
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5972252
• LogD (pH = 7.4): -0.38550228
• Log P: -0.1384986
• 摩尔折射率: 90.0811 cm^3
• 极化性: 33.566254 Å^3
• 极化表面积: 94.73 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: 4
• 质子供体: 4
• Log P: -0.81
• LOG S: -2.11
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 6