N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 563663
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)C1NCCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C15H22N6O/c1-3-7-21(9-12-16-6-8-20(12)2)15(22)14-13-11(4-5-17-14)18-10-19-13/h6,8,10,14,17H,3-5,7,9H2,1-2H3,(H,18,19)
• InChIKey: SQOUENOZBVVIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-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): -2.1739619
• LogD (pH = 7.4): -0.48072037
• Log P: -0.35731182
• 摩尔折射率: 83.6955 cm^3
• 极化性: 31.982134 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.8
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5