N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 854042
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C15H21N3O2/c1-10(12-6-4-3-5-7-12)17-14(19)8-13-9-16-11(2)18-15(13)20/h6,9-10H,3-5,7-8H2,1-2H3,(H,17,19)(H,16,18,20)
• InChIKey: VHZFKQINXSJWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.235162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6306313
• LogD (pH = 7.4): 0.62518007
• Log P: 0.6307594
• 摩尔折射率: 77.6289 cm^3
• 极化性: 29.568155 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.38
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4