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

• ChemBase编号: 336972
• 分子式: C18H25N7O2S
• 平均质量: 403.5018
• 单一同位素质量: 403.17904408
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H25N7O2S/c1-26-11-3-6-19-17-18(21-16-15(20-17)22-27-23-16)25-8-4-7-24(9-10-25)13-14-5-2-12-28-14/h2,5,12H,3-4,6-11,13H2,1H3,(H,19,20,22)
• InChIKey: WHJDVTXGQQJZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-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-(3-methoxypropyl)-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(3-methoxypropyl)-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: 18.239023
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0211427
• LogD (pH = 7.4): 0.72777617
• Log P: 1.8650879
• 摩尔折射率: 114.5429 cm^3
• 极化性: 40.371838 Å^3
• 极化表面积: 92.44 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: 4.06
• LOG S: -3.25
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7