6-(azepan-1-yl)-N-[(3-methyloxetan-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 468635
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12nc(c(nc1non2)NCC1(COC1)C)N1CCCCCC1
• Canonical SMILES: CC1(COC1)CNc1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C15H22N6O2/c1-15(9-22-10-15)8-16-13-14(21-6-4-2-3-5-7-21)18-12-11(17-13)19-23-20-12/h2-10H2,1H3,(H,16,17,19)
• InChIKey: FVSLKIAALGDHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-[(3-methyloxetan-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(azepan-1-yl)-N-[(3-methyloxetan-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-[(3-methyl-3-oxetanyl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.75487
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8250699
• LogD (pH = 7.4): 1.8250699
• Log P: 1.8250699
• 摩尔折射率: 91.1406 cm^3
• 极化性: 31.713745 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.46
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4