2-(diethylamino)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 819893
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1c(N2CC(CNC(=O)CN(CC)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCN(CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)CC
• InChI: InChI=1S/C16H27N5O2/c1-4-20(5-2)12-15(22)17-9-13-6-7-21(11-13)14-8-16(23)19(3)18-10-14/h8,10,13H,4-7,9,11-12H2,1-3H3,(H,17,22)
• InChIKey: OBZGARHECKTAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(diethylamino)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N~2~,N~2~-diethyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.677287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2155378
• LogD (pH = 7.4): -1.4470036
• Log P: -0.704946
• 摩尔折射率: 92.4218 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7