2-methyl-5-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 329209
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H24N6O/c1-16-4-3-5-18(10-16)21-22-12-17(13-23-21)15-26-6-8-27(9-7-26)19-11-20(28)25(2)24-14-19/h3-5,10-14H,6-9,15H2,1-2H3
• InChIKey: ZZGPJBOFRGRAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46750924
• LogD (pH = 7.4): 2.0113406
• Log P: 2.2626941
• 摩尔折射率: 122.3311 cm^3
• 极化性: 41.8905 Å^3
• 极化表面积: 64.93 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4