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

• ChemBase编号: 682143
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12nc(c(nc1non2)NCCOC)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C16H21N7O2/c1-4-11-5-6-12(18-9-11)10-23(2)16-15(17-7-8-24-3)19-13-14(20-16)22-25-21-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,19,21)
• InChIKey: OGEVOBXKHYKRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(5-ethylpyridin-2-yl)methyl]-N6-(2-methoxyethyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[(5-ethylpyridin-2-yl)methyl]-N6-(2-methoxyethyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-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: 16.889551
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7579637
• LogD (pH = 7.4): 1.8063017
• Log P: 1.8069569
• 摩尔折射率: 98.8352 cm^3
• 极化性: 34.404575 Å^3
• 极化表面积: 102.09 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: 3.78
• LOG S: -3.58
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6