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

• ChemBase编号: 559774
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)nc2n1ccc(c2)C)Cc1nccn1C
• InChI: InChI=1S/C17H21N5O2/c1-12-4-6-22-14(10-12)19-13(2)16(22)17(24)21(8-9-23)11-15-18-5-7-20(15)3/h4-7,10,23H,8-9,11H2,1-3H3
• InChIKey: WNYJSLAJXGFAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78341115
• LogD (pH = 7.4): -0.18353951
• Log P: -0.16492186
• 摩尔折射率: 92.4018 cm^3
• 极化性: 33.993515 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: 0.64
• LOG S: -2.13
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5