N-(2-methoxyethyl)-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 483692
• 分子式: C17H23N7O2S
• 平均质量: 389.47522
• 单一同位素质量: 389.16339401
• SMILES: c12nc(c(nc1non2)NCCOC)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H23N7O2S/c1-25-10-5-18-16-17(20-15-14(19-16)21-26-22-15)24-7-3-6-23(8-9-24)12-13-4-2-11-27-13/h2,4,11H,3,5-10,12H2,1H3,(H,18,19,21)
• InChIKey: KNDNODKCTKHRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(2-methoxyethyl)-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(2-methoxyethyl)-6-[4-(2-thienylmethyl)-1,4-diazepan-1-yl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.898071
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0808125
• LogD (pH = 7.4): 0.66817033
• Log P: 1.8051281
• 摩尔折射率: 109.6775 cm^3
• 极化性: 38.54247 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 3.7
• LOG S: -2.78
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6