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

• ChemBase编号: 767528
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12nc(c(nc1non2)NCCCOC)N(Cc1ncccc1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(Cc1ccccn1)C
• InChI: InChI=1S/C15H19N7O2/c1-22(10-11-6-3-4-7-16-11)15-14(17-8-5-9-23-2)18-12-13(19-15)21-24-20-12/h3-4,6-7H,5,8-10H2,1-2H3,(H,17,18,20)
• InChIKey: KTIUADUFTHMAFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.229338
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.89118
• LogD (pH = 7.4): 0.90869826
• Log P: 0.9089266
• 摩尔折射率: 94.0584 cm^3
• 极化性: 32.648933 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: 3.11
• LOG S: -3.03
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7