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

• ChemBase编号: 652674
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(C(c2c([nH]cn2)CC1)C(C)C)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1CCc2c(C1C(C)C)nc[nH]2
• InChI: InChI=1S/C16H22N4O/c1-11(2)15-14-13(18-10-19-14)6-8-20(15)9-12-5-4-7-17-16(12)21-3/h4-5,7,10-11,15H,6,8-9H2,1-3H3,(H,18,19)
• InChIKey: HEIQDTSZHJDHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{[4-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-({4-isopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-methoxypyridine
• 别名: 4-isopropyl-5-[(2-methoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.99714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76694643
• LogD (pH = 7.4): 1.8664662
• Log P: 2.0086792
• 摩尔折射率: 83.0527 cm^3
• 极化性: 31.962038 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.65
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4