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

• ChemBase编号: 614131
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cnccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)8-14-9-17(26-23-14)19(25)24-7-5-15-16(11-24)22-18(21-15)13-4-3-6-20-10-13/h3-4,6,9-10,12H,5,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: QHCDIJGMJWVDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC传统名: 3-{5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• 别名: 5-[(3-isobutylisoxazol-5-yl)carbonyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1760937
• LogD (pH = 7.4): 1.3424146
• Log P: 1.3450395
• 摩尔折射率: 107.9047 cm^3
• 极化性: 37.02115 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.13
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4