2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 621800
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-22(2)15-8-18(25)23(21-11-15)12-17(24)20-10-13-7-14-5-3-4-6-16(14)19-9-13/h3-9,11H,10,12H2,1-2H3,(H,20,24)
• InChIKey: KGCSBGFSHHZFEX-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-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.075308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35977086
• LogD (pH = 7.4): 0.3789207
• Log P: 0.37917095
• 摩尔折射率: 95.8892 cm^3
• 极化性: 36.81956 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.62
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5