N-[2-(azepan-1-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-ethylacetamide

• ChemBase编号: 842675
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)Cc1c(C)nc([nH]c1=O)C)CCN1CCCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-4-22(12-11-21-9-7-5-6-8-10-21)17(23)13-16-14(2)19-15(3)20-18(16)24/h4-13H2,1-3H3,(H,19,20,24)
• InChIKey: ALOAIMXFMVSHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-ethylacetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-ethylacetamide
• 别名: N-(2-azepan-1-ylethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 9.452571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7053552
• LogD (pH = 7.4): -1.1453259
• Log P: 0.020305445
• 摩尔折射率: 96.9186 cm^3
• 极化性: 36.8568 Å^3
• 极化表面积: 65.01 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: 1.45
• LOG S: -2.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6