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

• ChemBase编号: 435358
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c12c(nc(c(n1)NC1c3c(CC1)cccc3)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NC1CCc2c1cccc2
• InChI: InChI=1S/C16H18N6O2/c1-23-9-8-17-13-14(20-16-15(19-13)21-24-22-16)18-12-7-6-10-4-2-3-5-11(10)12/h2-5,12H,6-9H2,1H3,(H,17,19,21)(H,18,20,22)
• InChIKey: TYCFQDSLDBDHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.041315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.894104
• LogD (pH = 7.4): 1.8941257
• Log P: 1.8941259
• 摩尔折射率: 95.2181 cm^3
• 极化性: 32.7191 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.29
• LOG S: -3.89
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 5