2-[5-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 330270
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N1C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C19H24N4O/c1-18(2)16(19(18,3)4)17(24)23-10-8-12-14(22-11-21-12)15(23)13-7-5-6-9-20-13/h5-7,9,11,15-16H,8,10H2,1-4H3,(H,21,22)
• InChIKey: NHTUNGUGAJZXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 2-[5-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 4-(2-pyridinyl)-5-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.082546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1936153
• LogD (pH = 7.4): 1.747435
• Log P: 1.7669375
• 摩尔折射率: 91.5614 cm^3
• 极化性: 35.835884 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2