6-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridazin-3-amine

• ChemBase编号: 857549
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2nnc(cc2)C)cccn1
• Canonical SMILES: Cc1ccc(nn1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H26N6/c1-17-6-3-4-8-20(17)27-12-14-28(15-13-27)22-19(7-5-11-23-22)16-24-21-10-9-18(2)25-26-21/h3-11H,12-16H2,1-2H3,(H,24,26)
• InChIKey: MLHLYYUDQOYCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridazin-3-amine
• IUPAC传统名: 6-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridazin-3-amine
• 别名: 6-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.962084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.719992
• LogD (pH = 7.4): 3.4118698
• Log P: 3.4353726
• 摩尔折射率: 117.6508 cm^3
• 极化性: 42.26221 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5