3-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridazine

• ChemBase编号: 593415
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: N1(c2ncccc2C)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C15H19N5/c1-12-4-3-7-16-15(12)20-10-8-19(9-11-20)14-6-5-13(2)17-18-14/h3-7H,8-11H2,1-2H3
• InChIKey: KPIYWOMRPULKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridazine
• 别名: 3-methyl-6-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.046778
• LogD (pH = 7.4): 2.1226296
• Log P: 2.2381213
• 摩尔折射率: 82.8444 cm^3
• 极化性: 29.683636 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.28
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2