N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 859072
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(=O)n(CC(=O)N(CC2C(N(CC2)C)(C)C)C)cccn1
• Canonical SMILES: O=C(N(CC1CCN(C1(C)C)C)C)Cn1cccnc1=O
• InChI: InChI=1S/C15H24N4O2/c1-15(2)12(6-9-18(15)4)10-17(3)13(20)11-19-8-5-7-16-14(19)21/h5,7-8,12H,6,9-11H2,1-4H3
• InChIKey: SWALKCZFDFDLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyrimidin-1-yl)-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxopyrimidin-1(2H)-yl)-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.267843
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9254162
• LogD (pH = 7.4): -2.6987367
• Log P: -0.5227909
• 摩尔折射率: 82.302 cm^3
• 极化性: 31.341373 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4