N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-phenylpyridazin-3-amine

• ChemBase编号: 707143
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(N2CCN(CC2)C)c(CNc2nnc(c3ccccc3)cc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H24N6/c1-26-12-14-27(15-13-26)21-18(8-5-11-22-21)16-23-20-10-9-19(24-25-20)17-6-3-2-4-7-17/h2-11H,12-16H2,1H3,(H,23,25)
• InChIKey: VLKTXVMVBATIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-phenylpyridazin-3-amine
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-phenylpyridazin-3-amine
• 别名: N-{[2-(4-methyl-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): 0.9293818
• LogD (pH = 7.4): 2.6232502
• Log P: 2.9325364
• 摩尔折射率: 112.2838 cm^3
• 极化性: 42.35088 Å^3
• 极化表面积: 57.18 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: 2.21
• LOG S: -4.44
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5