N5-cyclopentyl-N6-(oxan-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 717722
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCC1CCOCC1)non2
• Canonical SMILES: O1CCC(CC1)CNc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C15H22N6O2/c1-2-4-11(3-1)17-13-12(16-9-10-5-7-22-8-6-10)18-14-15(19-13)21-23-20-14/h10-11H,1-9H2,(H,16,18,20)(H,17,19,21)
• InChIKey: UWLCLXCLHALDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopentyl-N6-(oxan-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopentyl-N6-(oxan-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopentyl-N'-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.581924
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4488791
• LogD (pH = 7.4): 1.4488926
• Log P: 1.4488928
• 摩尔折射率: 91.6879 cm^3
• 极化性: 31.714054 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: 4.29
• LOG S: -3.78
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 5