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

• ChemBase编号: 775138
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cnccc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C16H18N6/c1-21-8-6-18-16(21)15-14-13(19-11-20-14)4-7-22(15)10-12-3-2-5-17-9-12/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3,(H,19,20)
• InChIKey: CDOWICWQPUCYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60611194
• LogD (pH = 7.4): 0.48264578
• Log P: 0.53481364
• 摩尔折射率: 84.4731 cm^3
• 极化性: 32.081955 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: 0.37
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3