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

• ChemBase编号: 722585
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc(Oc3ncccn3)ccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C20H22N6O2/c1-24-19(27)13-17(14-23-24)26-10-8-25(9-11-26)15-16-4-2-5-18(12-16)28-20-21-6-3-7-22-20/h2-7,12-14H,8-11,15H2,1H3
• InChIKey: XVLRRJZIMRFYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[3-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[3-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-{4-[3-(2-pyrimidinyloxy)benzyl]-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): -0.51824105
• LogD (pH = 7.4): 1.1001818
• Log P: 1.429482
• 摩尔折射率: 108.0656 cm^3
• 极化性: 40.19227 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.49
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5