N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 422029
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(=O)n(CC(=O)N(CC2(CO)CCC2)C)cccn1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C13H19N3O3/c1-15(9-13(10-17)4-2-5-13)11(18)8-16-7-3-6-14-12(16)19/h3,6-7,17H,2,4-5,8-10H2,1H3
• InChIKey: AKCBYZVYPVOAQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98196214
• LogD (pH = 7.4): -0.98196197
• Log P: -0.9819619
• 摩尔折射率: 70.3915 cm^3
• 极化性: 26.795181 Å^3
• 极化表面积: 73.21 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: 1
• Log P: -1.26
• LOG S: -1.37
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5