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

• ChemBase编号: 601307
• 分子式: C19H21N7OS2
• 平均质量: 427.54634
• 单一同位素质量: 427.12490033
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: c1csc(c1)CNc1nc2nonc2nc1N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H21N7OS2/c1-4-14(28-10-1)12-20-18-19(22-17-16(21-18)23-27-24-17)26-7-3-6-25(8-9-26)13-15-5-2-11-29-15/h1-2,4-5,10-11H,3,6-9,12-13H2,(H,20,21,23)
• InChIKey: XEAKSSGNDSRDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(2-thienylmethyl)-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: 16.20474
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6039974
• LogD (pH = 7.4): 2.3530855
• Log P: 3.489458
• 摩尔折射率: 120.1365 cm^3
• 极化性: 42.395794 Å^3
• 极化表面积: 83.21 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: 1
• Log P: 4.93
• LOG S: -4.44
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 6