2-(4-{imidazo[1,2-b]pyridazine-3-carbonyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 726461
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n2c(nc1)cccn2)C(=O)N1C(CC(=O)NCC(C)C)COCC1
• Canonical SMILES: CC(CNC(=O)CC1COCCN1C(=O)c1cnc2n1nccc2)C
• InChI: InChI=1S/C17H23N5O3/c1-12(2)9-19-16(23)8-13-11-25-7-6-21(13)17(24)14-10-18-15-4-3-5-20-22(14)15/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,19,23)
• InChIKey: KSATXTMRWRMSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{imidazo[1,2-b]pyridazine-3-carbonyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(4-{imidazo[1,2-b]pyridazine-3-carbonyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide
• 别名: 2-[4-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)-3-morpholinyl]-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 15.192066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08819988
• LogD (pH = 7.4): 0.08826463
• Log P: 0.08826546
• 摩尔折射率: 102.5147 cm^3
• 极化性: 34.88626 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.18
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5