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

• ChemBase编号: 435532
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2ccncc2)c(ocn1)C(C)C
• Canonical SMILES: CC(c1ocnc1C(=O)N1CCc2c(C1c1ccncc1)nc[nH]2)C
• InChI: InChI=1S/C18H19N5O2/c1-11(2)17-15(22-10-25-17)18(24)23-8-5-13-14(21-9-20-13)16(23)12-3-6-19-7-4-12/h3-4,6-7,9-11,16H,5,8H2,1-2H3,(H,20,21)
• InChIKey: LEPFNIILKIPQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2774835
• LogD (pH = 7.4): 0.8105237
• Log P: 0.82345665
• 摩尔折射率: 91.9562 cm^3
• 极化性: 34.52052 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -0.94
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3