N-(2-hydroxyethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 332850
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)cccc2C)Cc1nccn1C
• InChI: InChI=1S/C16H19N5O2/c1-12-4-3-5-14-18-13(10-21(12)14)16(23)20(8-9-22)11-15-17-6-7-19(15)2/h3-7,10,22H,8-9,11H2,1-2H3
• InChIKey: PFZMANQUZVHHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6978275
• LogD (pH = 7.4): -0.16202426
• Log P: -0.1443029
• 摩尔折射率: 87.6693 cm^3
• 极化性: 32.233532 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: -0.09
• LOG S: -2.72
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5