N-[4-(5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenyl]acetamide

• ChemBase编号: 840079
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12C(N(Cc3nc(oc3)C(C)C)CCc1[nH]cn2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-13(2)21-25-17(11-28-21)10-26-9-8-18-19(23-12-22-18)20(26)15-4-6-16(7-5-15)24-14(3)27/h4-7,11-13,20H,8-10H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: LEPPLKQWFBWADT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.922475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1260486
• LogD (pH = 7.4): 1.8530715
• Log P: 1.8973956
• 摩尔折射率: 107.9936 cm^3
• 极化性: 40.715294 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.39
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5