4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine

• ChemBase编号: 839930
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c12c(onc2C)nc(cc1C(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C15H15N5O2/c1-8-5-10(13-9(2)19-22-14(13)18-8)15(21)20-4-3-11-12(6-20)17-7-16-11/h5,7H,3-4,6H2,1-2H3,(H,16,17)
• InChIKey: HAFMNSSICZDGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine
• 别名: 3,6-dimethyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.045325
• LogD (pH = 7.4): -0.5308079
• Log P: -0.5141454
• 摩尔折射率: 80.0209 cm^3
• 极化性: 29.88229 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.94
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 1