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

• ChemBase编号: 417425
• 分子式: C19H24FN7O2
• 平均质量: 401.4379632
• 单一同位素质量: 401.19755126
• SMILES: c12c(nc(c(n1)NCC(N1CCCC1)c1ccc(cc1)F)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C19H24FN7O2/c1-28-11-8-21-16-17(24-19-18(23-16)25-29-26-19)22-12-15(27-9-2-3-10-27)13-4-6-14(20)7-5-13/h4-7,15H,2-3,8-12H2,1H3,(H,21,23,25)(H,22,24,26)
• InChIKey: RVRNAWGAPYFFKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.801044
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6398363
• LogD (pH = 7.4): 1.1341394
• Log P: 1.9768127
• 摩尔折射率: 113.084 cm^3
• 极化性: 39.548992 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.96
• LOG S: -2.76
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8