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

• ChemBase编号: 513526
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c12nc(c(nc1non2)NCCOC)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C16H20N6O3/c1-22(10-11-5-4-6-12(9-11)24-3)16-15(17-7-8-23-2)18-13-14(19-16)21-25-20-13/h4-6,9H,7-8,10H2,1-3H3,(H,17,18,20)
• InChIKey: CARSEMKIUJDTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.897976
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.8274962
• LogD (pH = 7.4): 1.8274962
• Log P: 1.8274962
• 摩尔折射率: 98.3353 cm^3
• 极化性: 34.22308 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.17
• LOG S: -2.95
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6