1-methyl-3-{[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 857708
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)Cn1c(=O)cc(cn1)N1CCNCC1
• Canonical SMILES: Cn1c(=O)c(Cn2ncc(cc2=O)N2CCNCC2)cc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-22-17-5-3-2-4-14(17)10-15(19(22)26)13-24-18(25)11-16(12-21-24)23-8-6-20-7-9-23/h2-5,10-12,20H,6-9,13H2,1H3
• InChIKey: KQGGTVXBHMDRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[6-oxo-4-(1-piperazinyl)-1(6H)-pyridazinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8642063
• LogD (pH = 7.4): -1.3736084
• Log P: 0.16096286
• 摩尔折射率: 101.5728 cm^3
• 极化性: 37.47059 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 3