2-methyl-5-(4-{[(quinolin-2-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 781869
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2nc3c(cc2)cccc3)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(CC1)CNc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-20(26)12-17(14-22-24)25-10-8-15(9-11-25)13-21-19-7-6-16-4-2-3-5-18(16)23-19/h2-7,12,14-15H,8-11,13H2,1H3,(H,21,23)
• InChIKey: CUJVNQJYHGQDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[(quinolin-2-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(quinolin-2-ylamino)methyl]piperidin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(2-quinolinylamino)methyl]-1-piperidinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5205009
• LogD (pH = 7.4): 2.0821698
• Log P: 2.0976999
• 摩尔折射率: 105.3194 cm^3
• 极化性: 39.714092 Å^3
• 极化表面积: 60.83 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: 1
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4