2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 847630
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C16H26N4O3/c1-11-14(16(22)19-12(2)18-11)8-15(21)17-9-13-4-5-20(10-13)6-7-23-3/h13H,4-10H2,1-3H3,(H,17,21)(H,18,19,22)
• InChIKey: BXXSHIHZUWDWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.4036045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.499674
• LogD (pH = 7.4): -2.8823113
• Log P: -1.7750154
• 摩尔折射率: 89.124 cm^3
• 极化性: 33.892635 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.26
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7