N-(2-hydroxyethyl)-2,7-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 344741
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N(Cc1c(n(nc1C)C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)nc2n1ccc(c2)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-6-7-24-17(10-12)20-14(3)18(24)19(26)23(8-9-25)11-16-13(2)21-22(5)15(16)4/h6-7,10,25H,8-9,11H2,1-5H3
• InChIKey: LVFKRGFQEUJICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,7-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2,7-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-2,7-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34323683
• LogD (pH = 7.4): 0.4145081
• Log P: 0.41549718
• 摩尔折射率: 113.8679 cm^3
• 极化性: 37.502716 Å^3
• 极化表面积: 75.66 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5