N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 334171
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(nonc1C)OCCNc1cc(ncn1)C1CNCCC1
• Canonical SMILES: Cc1nonc1OCCNc1ncnc(c1)C1CCCNC1
• InChI: InChI=1S/C14H20N6O2/c1-10-14(20-22-19-10)21-6-5-16-13-7-12(17-9-18-13)11-3-2-4-15-8-11/h7,9,11,15H,2-6,8H2,1H3,(H,16,17,18)
• InChIKey: OJMTVTFUCQFWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.115664
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7421758
• LogD (pH = 7.4): -1.7629012
• Log P: 0.46654922
• 摩尔折射率: 83.9265 cm^3
• 极化性: 30.49991 Å^3
• 极化表面积: 97.99 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: 7
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.13
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6