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

• ChemBase编号: 837493
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12nc(c(nc1non2)NCCCOC)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H21N7O2/c1-26(12-13-6-3-8-15-14(13)7-4-9-20-15)19-18(21-10-5-11-27-2)22-16-17(23-19)25-28-24-16/h3-4,6-9H,5,10-12H2,1-2H3,(H,21,22,24)
• InChIKey: XSEGVSGCJVKVMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.238787
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.1846905
• LogD (pH = 7.4): 2.2025487
• Log P: 2.202782
• 摩尔折射率: 110.6588 cm^3
• 极化性: 40.088966 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: 4.5
• LOG S: -4.09
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7