6-(morpholin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 792317
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c12nc(c(nc1non2)NCC1(c2ccccc2)CCOCC1)N1CCOCC1
• Canonical SMILES: O1CCC(CC1)(CNc1nc2nonc2nc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H24N6O3/c1-2-4-15(5-3-1)20(6-10-27-11-7-20)14-21-18-19(26-8-12-28-13-9-26)23-17-16(22-18)24-29-25-17/h1-5H,6-14H2,(H,21,22,24)
• InChIKey: UWVFYEJMTNRWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(morpholin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(4-morpholinyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.715433
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.022761
• LogD (pH = 7.4): 2.022761
• Log P: 2.022761
• 摩尔折射率: 113.0771 cm^3
• 极化性: 40.059715 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.63
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 5