N6-(3-methoxypropyl)-N5-methyl-N5-[2-(morpholin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 413970
• 分子式: C15H25N7O3
• 平均质量: 351.4041
• 单一同位素质量: 351.2018877
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CCN1CCOCC1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CCN1CCOCC1)C
• InChI: InChI=1S/C15H25N7O3/c1-21(5-6-22-7-10-24-11-8-22)15-14(16-4-3-9-23-2)17-12-13(18-15)20-25-19-12/h3-11H2,1-2H3,(H,16,17,19)
• InChIKey: HZCVPQORZZJOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-(3-methoxypropyl)-N5-methyl-N5-[2-(morpholin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-(3-methoxypropyl)-N5-methyl-N5-[2-(morpholin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-(3-methoxypropyl)-N-methyl-N-[2-(4-morpholinyl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 18.260704
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.86729413
• LogD (pH = 7.4): 0.075397715
• Log P: 0.1207981
• 摩尔折射率: 99.2185 cm^3
• 极化性: 34.69224 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.08
• LOG S: -1.1
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 8