2-[ethyl(methyl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 849795
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CN(CC)C)CC1)C
• Canonical SMILES: CCN(CC(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H27N5O2/c1-4-19(2)12-15(22)17-10-13-5-7-21(8-6-13)14-9-16(23)20(3)18-11-14/h9,11,13H,4-8,10,12H2,1-3H3,(H,17,22)
• InChIKey: AJCKUMVOVOHQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-[ethyl(methyl)amino]-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: N~2~-ethyl-N~2~-methyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.527674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9146664
• LogD (pH = 7.4): -1.1889784
• Log P: -0.658742
• 摩尔折射率: 92.373 cm^3
• 极化性: 34.324757 Å^3
• 极化表面积: 68.25 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: -0.5
• LOG S: -2.43
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6