N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 516695
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: Cc1cccnc1CN(C(=O)C1NCCc2c1nc[nH]2)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-15-6-5-10-22-18(15)13-26(12-16-7-3-2-4-8-16)21(27)20-19-17(9-11-23-20)24-14-25-19/h2-8,10,14,20,23H,9,11-13H2,1H3,(H,24,25)
• InChIKey: ONNXFIOMNFVCEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36203745
• LogD (pH = 7.4): 1.580239
• Log P: 1.6866794
• 摩尔折射率: 104.2191 cm^3
• 极化性: 40.166233 Å^3
• 极化表面积: 73.91 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: 0.46
• LOG S: -0.93
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5