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

• ChemBase编号: 747233
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNc2nnc(cc2)C(C)C)cccn1
• Canonical SMILES: CC(c1ccc(nn1)NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C22H27N7/c1-17(2)19-8-9-20(27-26-19)25-16-18-6-5-11-24-22(18)29-14-12-28(13-15-29)21-7-3-4-10-23-21/h3-11,17H,12-16H2,1-2H3,(H,25,27)
• InChIKey: NZNVLJTXNQKAPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.840336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9751396
• LogD (pH = 7.4): 3.4770288
• Log P: 3.5422583
• 摩尔折射率: 119.9676 cm^3
• 极化性: 43.276035 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.64
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6