2-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole

• ChemBase编号: 637942
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: C1(N(Cc2c(ccs2)C)CCc2c1nc[nH]2)c1ncc[nH]1
• Canonical SMILES: Cc1ccsc1CN1CCc2c(C1c1[nH]ccn1)nc[nH]2
• InChI: InChI=1S/C15H17N5S/c1-10-3-7-21-12(10)8-20-6-2-11-13(19-9-18-11)14(20)15-16-4-5-17-15/h3-5,7,9,14H,2,6,8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: RSDNQWGIXCNJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole
• IUPAC传统名: 2-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole
• 别名: 4-(1H-imidazol-2-yl)-5-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.270624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74007505
• LogD (pH = 7.4): 1.897178
• Log P: 1.9551128
• 摩尔折射率: 83.6644 cm^3
• 极化性: 31.637518 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.84
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3