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

• ChemBase编号: 781752
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nc(cc(n1)C)NCc1nc(on1)COC)N1CCCCC1
• Canonical SMILES: COCc1onc(n1)CNc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C15H22N6O2/c1-11-8-12(16-9-13-18-14(10-22-2)23-20-13)19-15(17-11)21-6-4-3-5-7-21/h8H,3-7,9-10H2,1-2H3,(H,16,17,19)
• InChIKey: ZYAGKWZYQCIQJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.024206
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.27352047
• LogD (pH = 7.4): 1.5370226
• Log P: 2.0031571
• 摩尔折射率: 89.9712 cm^3
• 极化性: 32.040142 Å^3
• 极化表面积: 89.2 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.95
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6