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

• ChemBase编号: 772149
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2nc(ncc2CC)C)CC1)C
• Canonical SMILES: CCc1cnc(nc1NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N6O/c1-4-15-11-19-13(2)22-18(15)20-10-14-5-7-24(8-6-14)16-9-17(25)23(3)21-12-16/h9,11-12,14H,4-8,10H2,1-3H3,(H,19,20,22)
• InChIKey: ZHXPBVRRATWLQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97153634
• LogD (pH = 7.4): 1.6999449
• Log P: 1.7257066
• 摩尔折射率: 102.329 cm^3
• 极化性: 36.68656 Å^3
• 极化表面积: 73.72 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: 2.49
• LOG S: -3.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5