N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 545901
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(c(cn1)C(NC(=O)C)C)C)N1CCCCCCC1
• Canonical SMILES: CC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C16H26N4O/c1-12(18-14(3)21)15-11-17-16(19-13(15)2)20-9-7-5-4-6-8-10-20/h11-12H,4-10H2,1-3H3,(H,18,21)
• InChIKey: HBEOZGQKOFXIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}acetamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.319314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0599282
• LogD (pH = 7.4): 2.0685184
• Log P: 2.068629
• 摩尔折射率: 85.3684 cm^3
• 极化性: 32.174587 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3