N5-(2,3-dihydro-1H-inden-1-yl)-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 383245
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(nc(c(n1)NC1c3c(CC1)cccc3)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NC1CCc2c1cccc2
• InChI: InChI=1S/C17H20N6O2/c1-24-10-4-9-18-14-15(21-17-16(20-14)22-25-23-17)19-13-8-7-11-5-2-3-6-12(11)13/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,20,22)(H,19,21,23)
• InChIKey: AWPPJXQEZBFTDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.103445
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9540706
• LogD (pH = 7.4): 1.9540855
• Log P: 1.9540857
• 摩尔折射率: 100.0835 cm^3
• 极化性: 34.55114 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.65
• LOG S: -4.24
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6