N-(2-hydroxyethyl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 703519
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n12c(nc(c1)CCC(=O)N(Cc1n(ccn1)C)CCO)cccc2
• Canonical SMILES: OCCN(C(=O)CCc1nc2n(c1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C17H21N5O2/c1-20-9-7-18-16(20)13-22(10-11-23)17(24)6-5-14-12-21-8-3-2-4-15(21)19-14/h2-4,7-9,12,23H,5-6,10-11,13H2,1H3
• InChIKey: WMSZJVHUKAYRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{imidazo[1,2-a]pyridin-2-yl}-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: N-(2-hydroxyethyl)-3-imidazo[1,2-a]pyridin-2-yl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.573402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7191447
• LogD (pH = 7.4): -0.4761059
• Log P: -0.43106455
• 摩尔折射率: 91.1202 cm^3
• 极化性: 34.34623 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.92
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 7