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

• ChemBase编号: 540247
• 分子式: C14H23N7O2
• 平均质量: 321.37812
• 单一同位素质量: 321.19132301
• SMILES: c12nc(c(nc1non2)NCCOC)N(CCN1CCCC1)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CCN1CCCC1)C
• InChI: InChI=1S/C14H23N7O2/c1-20(8-9-21-6-3-4-7-21)14-13(15-5-10-22-2)16-11-12(17-14)19-23-18-11/h3-10H2,1-2H3,(H,15,16,18)
• InChIKey: IJJLETUWYNURCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.917149
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.3641963
• LogD (pH = 7.4): -0.6695149
• Log P: 0.68513626
• 摩尔折射率: 92.8196 cm^3
• 极化性: 32.126755 Å^3
• 极化表面积: 92.44 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: 3.38
• LOG S: -1.61
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7