5-(dimethylamino)-2-[2-(6-methylpyridin-2-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 816868
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1c(=O)n(ncc1N(C)C)CCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H18N4O/c1-11-5-4-6-12(16-11)7-8-18-14(19)9-13(10-15-18)17(2)3/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: MTEWTANEKCFZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(6-methylpyridin-2-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(6-methylpyridin-2-yl)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(6-methylpyridin-2-yl)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37082264
• LogD (pH = 7.4): 0.55600774
• Log P: 0.5589819
• 摩尔折射率: 75.7762 cm^3
• 极化性: 28.027594 Å^3
• 极化表面积: 48.8 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: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -0.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4