3-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 538805
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C18H20N6O2/c1-12-11-13(2)20-17(25)16(12)18(26)23-9-7-22(8-10-23)15-4-3-14-19-5-6-24(14)21-15/h3-6,11H,7-10H2,1-2H3,(H,20,25)
• InChIKey: ZNDZJRRJQLZWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)carbonyl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6628073
• LogD (pH = 7.4): 0.70175755
• Log P: 0.7023726
• 摩尔折射率: 110.414 cm^3
• 极化性: 36.1347 Å^3
• 极化表面积: 82.84 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: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.23
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2