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

• ChemBase编号: 509908
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1nc(ccc1N1CCN(Cc2c(nccc2)NC)CC1)c1ccccc1
• Canonical SMILES: CNc1ncccc1CN1CCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H24N6/c1-22-21-18(8-5-11-23-21)16-26-12-14-27(15-13-26)20-10-9-19(24-25-20)17-6-3-2-4-7-17/h2-11H,12-16H2,1H3,(H,22,23)
• InChIKey: QRSVOYJMLYJKLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4488523
• LogD (pH = 7.4): 2.8027117
• Log P: 2.9325364
• 摩尔折射率: 112.2838 cm^3
• 极化性: 42.35136 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.81
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5