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

• ChemBase编号: 439918
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(nc(c(n1)NC1(CC1)c1ccccc1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NC1(CC1)c1ccccc1
• InChI: InChI=1S/C17H20N6O2/c1-24-11-5-10-18-13-14(20-16-15(19-13)22-25-23-16)21-17(8-9-17)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,18,19,22)(H,20,21,23)
• InChIKey: GPLMGEKEKAFYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.491318
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7991796
• LogD (pH = 7.4): 1.7991945
• Log P: 1.7991947
• 摩尔折射率: 99.6035 cm^3
• 极化性: 34.626106 Å^3
• 极化表面积: 97.99 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: 6
• 质子供体: 2
• Log P: 4.58
• LOG S: -4.26
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7