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

• ChemBase编号: 637629
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1c(N2CC(CNC(=O)CNC)CC2)cnn(c1=O)C
• Canonical SMILES: CNCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C13H21N5O2/c1-14-8-12(19)15-6-10-3-4-18(9-10)11-5-13(20)17(2)16-7-11/h5,7,10,14H,3-4,6,8-9H2,1-2H3,(H,15,19)
• InChIKey: PTGWXNSPWFJZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -2.09
• LOG S: -0.76

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.545479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.772794
• LogD (pH = 7.4): -3.2163363
• Log P: -1.8016099
• 摩尔折射率: 77.6299 cm^3
• 极化性: 28.820417 Å^3
• 极化表面积: 77.04 Å^2