2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)acetamide

• ChemBase编号: 590175
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H20N6O2/c1-21(2)14-9-17(25)23(19-10-14)12-16(24)18-7-6-13-11-22-8-4-3-5-15(22)20-13/h3-5,8-11H,6-7,12H2,1-2H3,(H,18,24)
• InChIKey: YDUIMPVZXFCNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.135982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4021144
• LogD (pH = 7.4): -0.70014
• Log P: -0.67369545
• 摩尔折射率: 96.0235 cm^3
• 极化性: 35.04121 Å^3
• 极化表面积: 82.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.8
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 6