2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 830322
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1cnc2n1cccc2
• InChI: InChI=1S/C14H16N6O/c1-10-6-12(15)20(18-10)9-14(21)17-8-11-7-16-13-4-2-3-5-19(11)13/h2-7H,8-9,15H2,1H3,(H,17,21)
• InChIKey: GSDZICXOEHZAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.411181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5446539
• LogD (pH = 7.4): -0.907705
• Log P: -0.8816643
• 摩尔折射率: 90.6786 cm^3
• 极化性: 29.334791 Å^3
• 极化表面积: 90.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.96
• 极化表面积: 90.24 Å^2
• 可自由旋转的化学键: 4