6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 862883
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)CNC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C14H15N5O/c1-9-3-4-13-16-12(8-19(13)7-9)14(20)15-6-11-5-10(2)17-18-11/h3-5,7-8H,6H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: BDQYATLTMPEQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.183886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0336057
• LogD (pH = 7.4): 1.0427103
• Log P: 1.0428278
• 摩尔折射率: 77.5082 cm^3
• 极化性: 27.91006 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.45
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3