7-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 848499
• 分子式: C12H14N6O3
• 平均质量: 290.27796
• 单一同位素质量: 290.11273834
• SMILES: c1(n2c(nc1)CN(C(=O)C1=NNC(=O)CC1)CC2)C(=O)N
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C12H14N6O3/c13-11(20)8-5-14-9-6-17(3-4-18(8)9)12(21)7-1-2-10(19)16-15-7/h5H,1-4,6H2,(H2,13,20)(H,16,19)
• InChIKey: BYTKCJDPXCCUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.639623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.348854
• LogD (pH = 7.4): -2.320729
• Log P: -2.3203337
• 摩尔折射率: 71.5559 cm^3
• 极化性: 26.596663 Å^3
• 极化表面积: 122.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -1.91
• 极化表面积: 122.68 Å^2
• 可自由旋转的化学键: 2