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

• ChemBase编号: 603324
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ncccc1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C18H22N6/c1-2-9-23-11-8-20-18(23)17-16-15(21-13-22-16)6-10-24(17)12-14-5-3-4-7-19-14/h3-5,7-8,11,13,17H,2,6,9-10,12H2,1H3,(H,21,22)
• InChIKey: LUHQDOZGSPDIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37450054
• LogD (pH = 7.4): 1.44661
• Log P: 1.4956158
• 摩尔折射率: 93.2235 cm^3
• 极化性: 35.766056 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.74
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5