2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 708000
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NC(c1ccncn1)C
• InChI: InChI=1S/C14H18N6O2/c1-10(12-4-5-15-9-16-12)18-13(21)8-20-14(22)6-11(7-17-20)19(2)3/h4-7,9-10H,8H2,1-3H3,(H,18,21)
• InChIKey: QTGZOEHYXBQXFT-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-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.820823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0517802
• LogD (pH = 7.4): -1.0517597
• Log P: -1.0517579
• 摩尔折射率: 82.6039 cm^3
• 极化性: 30.319605 Å^3
• 极化表面积: 90.79 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: -2.44
• LOG S: -0.63
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5