N5-cyclopentyl-N6-[(3-methyloxetan-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 610991
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCC1(COC1)C)non2
• Canonical SMILES: CC1(COC1)CNc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C14H20N6O2/c1-14(7-21-8-14)6-15-10-11(16-9-4-2-3-5-9)18-13-12(17-10)19-22-20-13/h9H,2-8H2,1H3,(H,15,17,19)(H,16,18,20)
• InChIKey: GVWTYYYPMKVACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopentyl-N6-[(3-methyloxetan-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopentyl-N6-[(3-methyloxetan-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopentyl-N'-[(3-methyl-3-oxetanyl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.453938
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2495534
• LogD (pH = 7.4): 1.249571
• Log P: 1.2495712
• 摩尔折射率: 86.576 cm^3
• 极化性: 29.88682 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.69
• LOG S: -3.54
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 5