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

• ChemBase编号: 464305
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C20H18N6O2/c1-11-8-14(16-12(2)25-28-19(16)24-11)20(27)26-7-5-15-17(23-10-22-15)18(26)13-4-3-6-21-9-13/h3-4,6,8-10,18H,5,7H2,1-2H3,(H,22,23)
• InChIKey: YGULYXOUFVNEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.17

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.33188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29734135
• LogD (pH = 7.4): 0.19239736
• Log P: 0.20461161
• 摩尔折射率: 102.2219 cm^3
• 极化性: 38.552586 Å^3
• 极化表面积: 100.8 Å^2