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

• ChemBase编号: 317228
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1c(N2CC(CNC(=O)CN(CC)C)CC2)cnn(c1=O)C
• Canonical SMILES: CCN(CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C15H25N5O2/c1-4-18(2)11-14(21)16-8-12-5-6-20(10-12)13-7-15(22)19(3)17-9-13/h7,9,12H,4-6,8,10-11H2,1-3H3,(H,16,21)
• InChIKey: MPTFODPEMGHILP-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)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[ethyl(methyl)amino]-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N~2~-ethyl-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: 70.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.96

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.636488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3176782
• LogD (pH = 7.4): -1.5919902
• Log P: -1.061754
• 摩尔折射率: 87.6732 cm^3
• 极化性: 32.488792 Å^3
• 极化表面积: 68.25 Å^2