N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 506785
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: n1c(onc1CCNC1CCN(c2c3c([nH]cn3)ncn2)CC1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H24N8O2/c1-2-13(27-9-1)18-24-14(25-28-18)3-6-19-12-4-7-26(8-5-12)17-15-16(21-10-20-15)22-11-23-17/h10-13,19H,1-9H2,(H,20,21,22,23)
• InChIKey: BCMXMKZQBIXWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: 1-(9H-purin-6-yl)-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.998013
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5857852
• LogD (pH = 7.4): -1.2671773
• Log P: 0.35070944
• 摩尔折射率: 104.1031 cm^3
• 极化性: 39.037098 Å^3
• 极化表面积: 117.88 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: 8
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.5
• 极化表面积: 117.88 Å^2
• 可自由旋转的化学键: 6