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

• ChemBase编号: 498506
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C(N(CCn1ccnc1C)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H22N6O2/c1-12-16-5-6-20(12)8-7-19(4)15(23)11-21-14(22)9-13(10-17-21)18(2)3/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: GDLOIOLVVBKXFZ-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-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.633278
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2609792
• LogD (pH = 7.4): -1.4906365
• Log P: -1.2492892
• 摩尔折射率: 88.6332 cm^3
• 极化性: 32.522453 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -1.27
• LOG S: -1.75
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6