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

• ChemBase编号: 827470
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-24(19(26)18-17-15(7-8-21-18)22-13-23-17)12-16-20-9-10-25(16)11-14-5-3-2-4-6-14/h2-6,9-10,13,18,21H,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: DRBQZKYAZGTQEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2923295
• LogD (pH = 7.4): 0.36682934
• Log P: 0.48783097
• 摩尔折射率: 99.0355 cm^3
• 极化性: 37.878395 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: -0.31
• LOG S: -2.8
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5