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

• ChemBase编号: 618871
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CCOc1ccccc1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CCOc1ccccc1)C
• InChI: InChI=1S/C17H22N6O3/c1-23(10-12-25-13-7-4-3-5-8-13)17-16(18-9-6-11-24-2)19-14-15(20-17)22-26-21-14/h3-5,7-8H,6,9-12H2,1-2H3,(H,18,19,21)
• InChIKey: COSFHZMQHRBFBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.254381
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.9647037
• LogD (pH = 7.4): 1.9647037
• Log P: 1.9647037
• 摩尔折射率: 102.6771 cm^3
• 极化性: 36.057888 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.66
• LOG S: -3.61
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 9