5-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 749675
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cnc(N(C)C)cc2)CC1)C
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H24N6O/c1-20(2)16-5-4-14(11-18-16)13-22-6-8-23(9-7-22)15-10-17(24)21(3)19-12-15/h4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: DRQPUHRJSOVKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3229452
• LogD (pH = 7.4): 0.3201974
• Log P: 0.6587481
• 摩尔折射率: 97.7997 cm^3
• 极化性: 35.5671 Å^3
• 极化表面积: 55.28 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: 0.32
• LOG S: -3.18
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4