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

• ChemBase编号: 586284
• 分子式: C12H15N3S
• 平均质量: 233.3326
• 单一同位素质量: 233.0986685
• SMILES: c1(C2c3nc[nH]c3CCN2)sc(c(c1)C)C
• Canonical SMILES: Cc1sc(cc1C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H15N3S/c1-7-5-10(16-8(7)2)12-11-9(3-4-13-12)14-6-15-11/h5-6,12-13H,3-4H2,1-2H3,(H,14,15)
• InChIKey: NKBYQHOWLUTWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93394
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5988656
• LogD (pH = 7.4): 1.9623642
• Log P: 2.2343776
• 摩尔折射率: 66.3814 cm^3
• 极化性: 25.144293 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.24
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1