N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 336284
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-11-9-12(2)18(14(20)17-11)8-7-16-13(19)15(10-21-3)5-4-6-15/h9H,4-8,10H2,1-3H3,(H,16,19)
• InChIKey: VKTAFDUMOWNIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.580552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20001428
• LogD (pH = 7.4): 0.20001476
• Log P: 0.20001477
• 摩尔折射率: 80.6918 cm^3
• 极化性: 30.52899 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.85
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6