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

• ChemBase编号: 691907
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2noc(c2)CC(C)C)C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)9-13-10-16(23-26-13)19(25)24-8-6-14-17(22-11-21-14)18(24)15-5-3-4-7-20-15/h3-5,7,10-12,18H,6,8-9H2,1-2H3,(H,21,22)
• InChIKey: KGLCIWZGSLXTJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5704601
• LogD (pH = 7.4): 1.9879246
• Log P: 1.9985759
• 摩尔折射率: 96.9948 cm^3
• 极化性: 36.359844 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: -0.38
• LOG S: -1.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4