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

• ChemBase编号: 707543
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(c(cn1)C(NC(=O)COC)C)C)N1CCCCCCC1
• Canonical SMILES: COCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-13(19-16(22)12-23-3)15-11-18-17(20-14(15)2)21-9-7-5-4-6-8-10-21/h11,13H,4-10,12H2,1-3H3,(H,19,22)
• InChIKey: POJZUQHVBOZBCR-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}-2-methoxyacetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-methoxyacetamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.4212265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8858068
• LogD (pH = 7.4): 1.8943964
• Log P: 1.8945075
• 摩尔折射率: 91.8218 cm^3
• 极化性: 34.71785 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.47
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4