2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 382771
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H20N4O2/c1-13-10-18(24)23(21-14(13)2)12-19(25)22(3)11-15-6-4-8-17-16(15)7-5-9-20-17/h4-10H,11-12H2,1-3H3
• InChIKey: XYEHRTVKMOUBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.602468
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3047644
• LogD (pH = 7.4): 1.3226167
• Log P: 1.3228495
• 摩尔折射率: 95.9253 cm^3
• 极化性: 37.529144 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.08
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4