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

• ChemBase编号: 576290
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c1c(N2CC(CNC(=O)CNC(=O)N(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N6O3/c1-19(2)15(24)17-9-13(22)16-7-11-4-5-21(10-11)12-6-14(23)20(3)18-8-12/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,16,22)(H,17,24)
• InChIKey: BVIBTMMSCZZSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-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: 14.8602705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3015385
• LogD (pH = 7.4): -2.301537
• Log P: -2.301537
• 摩尔折射率: 90.7692 cm^3
• 极化性: 33.38528 Å^3
• 极化表面积: 97.35 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: 2
• Log P: -1.86
• LOG S: -1.38
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5