2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 765774
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n12c(nc(c1)CNC(=O)Cc1c(=O)[nH][nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: O=C(Cc1cc(=O)[nH][nH]c1=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H15N5O3/c1-9-2-3-12-17-11(8-20(12)7-9)6-16-13(21)4-10-5-14(22)18-19-15(10)23/h2-3,5,7-8H,4,6H2,1H3,(H,16,21)(H,18,22)(H,19,23)
• InChIKey: NFQTYQPPCKVUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.998897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9098566
• LogD (pH = 7.4): -1.1999773
• Log P: -1.1716797
• 摩尔折射率: 83.0038 cm^3
• 极化性: 30.671114 Å^3
• 极化表面积: 104.6 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: 4
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.68
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 4