5-(4-{[(6-methoxypyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 710734
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2ncnc(c2)OC)CC1)C
• Canonical SMILES: COc1ncnc(c1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O2/c1-21-16(23)7-13(10-20-21)22-5-3-12(4-6-22)9-17-14-8-15(24-2)19-11-18-14/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18,19)
• InChIKey: ZTRXOCYFMRNYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[(6-methoxypyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[(6-methoxypyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{[(6-methoxypyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 19.746021
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35898584
• LogD (pH = 7.4): 0.45199344
• Log P: 0.4533212
• 摩尔折射率: 94.8391 cm^3
• 极化性: 33.868427 Å^3
• 极化表面积: 82.95 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.25
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5