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

• ChemBase编号: 855901
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C16H26N4O2/c1-12-11-13(2)20(16(22)18-12)10-8-17-15(21)14-7-5-4-6-9-19(14)3/h11,14H,4-10H2,1-3H3,(H,17,21)
• InChIKey: BRPBNEZRBRLZOF-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-methylazepane-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.587496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.238966
• LogD (pH = 7.4): -0.4660208
• Log P: 0.4556698
• 摩尔折射率: 87.582 cm^3
• 极化性: 33.179024 Å^3
• 极化表面积: 65.01 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: 1
• Log P: -0.14
• LOG S: -2.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4