N-cyclopentyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 459487
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1c2c(nc(c1N1CCC(CC1)OCc1cnccc1)NC1CCCC1)non2
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H25N7O2/c1-2-6-15(5-1)22-19-20(24-18-17(23-19)25-29-26-18)27-10-7-16(8-11-27)28-13-14-4-3-9-21-12-14/h3-4,9,12,15-16H,1-2,5-8,10-11,13H2,(H,22,23,25)
• InChIKey: ZISRWKOHLRMCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-[4-(3-pyridinylmethoxy)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.558577
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0702093
• LogD (pH = 7.4): 2.129533
• Log P: 2.1303585
• 摩尔折射率: 113.5604 cm^3
• 极化性: 40.37236 Å^3
• 极化表面积: 102.09 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: 1
• Log P: 4.39
• LOG S: -5.28
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6