2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(2-methoxyethyl)-N-methylacetamide

• ChemBase编号: 527551
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C12H20N4O3/c1-14(2)10-7-11(17)16(13-8-10)9-12(18)15(3)5-6-19-4/h7-8H,5-6,9H2,1-4H3
• InChIKey: JNSSSVLIIBCNQI-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-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.626382
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3262565
• LogD (pH = 7.4): -1.3262563
• Log P: -1.3262563
• 摩尔折射率: 73.2955 cm^3
• 极化性: 26.904968 Å^3
• 极化表面积: 65.45 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: -0.93
• LOG S: -1.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6