N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-amine

• ChemBase编号: 716728
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1nc(NCCN2CCN(CC2)C)ccc1c1ccccc1
• Canonical SMILES: CN1CCN(CC1)CCNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C17H23N5/c1-21-11-13-22(14-12-21)10-9-18-17-8-7-16(19-20-17)15-5-3-2-4-6-15/h2-8H,9-14H2,1H3,(H,18,20)
• InChIKey: ZZPYKCHVOJNKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-amine
• IUPAC传统名: N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-amine
• 别名: N-[2-(4-methyl-1-piperazinyl)ethyl]-6-phenyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 18.646011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.948448
• LogD (pH = 7.4): 0.82651085
• Log P: 1.7418789
• 摩尔折射率: 93.1051 cm^3
• 极化性: 35.902065 Å^3
• 极化表面积: 44.29 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: 1.65
• LOG S: -1.77
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5