2-{[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}-4-oxo-1,4-dihydroquinoline-6-carboxamide

• ChemBase编号: 669424
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1[nH]c2c(c(=O)c1)cc(C(=O)N)cc2
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cc(=O)c2c([nH]1)ccc(c2)C(=O)N)C
• InChI: InChI=1S/C17H17N5O3/c1-21(2)12-7-16(24)22(19-8-12)9-11-6-15(23)13-5-10(17(18)25)3-4-14(13)20-11/h3-8H,9H2,1-2H3,(H2,18,25)(H,20,23)
• InChIKey: JJURUKJRCBBJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}-4-oxo-1,4-dihydroquinoline-6-carboxamide
• IUPAC传统名: 2-{[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl}-4-oxo-1H-quinoline-6-carboxamide
• 别名: 2-{[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]methyl}-4-oxo-1,4-dihydro-6-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.584955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.076601714
• LogD (pH = 7.4): 0.07395032
• Log P: 0.07663647
• 摩尔折射率: 97.7504 cm^3
• 极化性: 33.949436 Å^3
• 极化表面积: 108.1 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: 2
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 114.08 Å^2
• 可自由旋转的化学键: 4