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

• ChemBase编号: 773718
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H24N4OS/c1-12-6-7-14(24-12)10-22(13-4-2-3-5-13)18(23)17-16-15(8-9-19-17)20-11-21-16/h6-7,11,13,17,19H,2-5,8-10H2,1H3,(H,20,21)
• InChIKey: HGYPGEDLGHQAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)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: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2307212
• LogD (pH = 7.4): 2.3927484
• Log P: 2.4984293
• 摩尔折射率: 95.6038 cm^3
• 极化性: 36.76679 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4