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

• ChemBase编号: 606588
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CCCCN1CCOCC1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C17H29N7O3/c1-23(7-3-4-8-24-9-12-26-13-10-24)17-16(18-6-5-11-25-2)19-14-15(20-17)22-27-21-14/h3-13H2,1-2H3,(H,18,19,21)
• InChIKey: TYHBXXVNGAJBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 18.26848
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.2823535
• LogD (pH = 7.4): 0.3503745
• Log P: 0.69812053
• 摩尔折射率: 108.7285 cm^3
• 极化性: 38.3481 Å^3

Provided by Chembridge

• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 8
• 质子供体: 1
• Log P: 3.37
• LOG S: -1.86