N-(2,2-dimethyloxan-4-yl)-6-[(pyrimidin-2-yl)amino]hexanamide

• ChemBase编号: 226971
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(ncccn1)NCCCCCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCCCCNc1ncccn1
• InChI: InChI=1S/C17H28N4O2/c1-17(2)13-14(8-12-23-17)21-15(22)7-4-3-5-9-18-16-19-10-6-11-20-16/h6,10-11,14H,3-5,7-9,12-13H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: OOTQSCKXHOHVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-6-[(pyrimidin-2-yl)amino]hexanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-6-(pyrimidin-2-ylamino)hexanamide

登记号

• PubChem SID: 164282881
• PubChem CID: 71754114

理论计算性质

• Acid pKa: 15.271833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.165641
• LogD (pH = 7.4): 1.1691209
• Log P: 1.1691654
• 摩尔折射率: 91.8545 cm^3
• 极化性: 34.799206 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds