2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide

• ChemBase编号: 511799
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12c(c(nn1C)NC(=O)Cn1c(=O)cc(cn1)N(C)C)c(cc(n2)C)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(C)cc(n2)C)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H21N7O2/c1-10-6-11(2)19-17-15(10)16(21-23(17)5)20-13(25)9-24-14(26)7-12(8-18-24)22(3)4/h6-8H,9H2,1-5H3,(H,20,21,25)
• InChIKey: OEVFPHGKKDHUEH-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-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.9668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35038337
• LogD (pH = 7.4): 0.35027453
• Log P: 0.35038826
• 摩尔折射率: 111.8867 cm^3
• 极化性: 36.442688 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.38
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4