1-[4-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 580402
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNc2nnc(c3ccccc3)cc2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-17(29)27-12-14-28(15-13-27)22-19(8-5-11-23-22)16-24-21-10-9-20(25-26-21)18-6-3-2-4-7-18/h2-11H,12-16H2,1H3,(H,24,26)
• InChIKey: PWVPEYDBLUAPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-6-phenyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 17.547493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.471894
• LogD (pH = 7.4): 2.1363027
• Log P: 2.1594307
• 摩尔折射率: 116.555 cm^3
• 极化性: 43.840294 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.66
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5