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

• ChemBase编号: 380927
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(C(=O)c2c(onc2CC)C)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C18H19N5O2/c1-3-13-15(11(2)25-22-13)18(24)23-8-6-14-16(21-10-20-14)17(23)12-5-4-7-19-9-12/h4-5,7,9-10,17H,3,6,8H2,1-2H3,(H,20,21)
• InChIKey: GOBSFEUWGMFWTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30271307
• LogD (pH = 7.4): 0.7924568
• Log P: 0.8046711
• 摩尔折射率: 93.2836 cm^3
• 极化性: 34.44357 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
• Acid pKa: 12.33188

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.0
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3