4-[5-(2-methylpropyl)thiophen-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 567685
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c12C(c3sc(cc3)CC(C)C)NCCc2[nH]cn1
• Canonical SMILES: CC(Cc1ccc(s1)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C14H19N3S/c1-9(2)7-10-3-4-12(18-10)14-13-11(5-6-15-14)16-8-17-13/h3-4,8-9,14-15H,5-7H2,1-2H3,(H,16,17)
• InChIKey: WAWYSGKDKRSHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methylpropyl)thiophen-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[5-(2-methylpropyl)thiophen-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(5-isobutyl-2-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.933942
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3695235
• LogD (pH = 7.4): 2.6737804
• Log P: 2.8971126
• 摩尔折射率: 75.0138 cm^3
• 极化性: 28.909098 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.31
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3