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

• ChemBase编号: 455328
• 分子式: C24H30N6
• 平均质量: 402.5352
• 单一同位素质量: 402.25319499
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2nnc(cc2)C(C)C)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNc1ccc(nn1)C(C)C
• InChI: InChI=1S/C24H30N6/c1-18(2)21-10-11-23(28-27-21)26-17-20-8-6-12-25-24(20)30-15-13-29(14-16-30)22-9-5-4-7-19(22)3/h4-12,18H,13-17H2,1-3H3,(H,26,28)
• InChIKey: LCZWTJGDCUOXMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.840336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9758182
• LogD (pH = 7.4): 4.6555567
• Log P: 4.6788945
• 摩尔折射率: 126.8522 cm^3
• 极化性: 45.948765 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.91
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6