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

• ChemBase编号: 777463
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12C(C(=O)NCC3(c4cc(cc(c4)C)C)CCCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H28N4O/c1-14-9-15(2)11-16(10-14)21(6-3-4-7-21)12-23-20(26)19-18-17(5-8-22-19)24-13-25-18/h9-11,13,19,22H,3-8,12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: GMSIUTUPXBTBCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.887746
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6057609
• LogD (pH = 7.4): 2.74521
• Log P: 2.8451984
• 摩尔折射率: 103.4546 cm^3
• 极化性: 39.875805 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.51
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4