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

• ChemBase编号: 353451
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCC1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)CCC1CCOCC1
• InChI: InChI=1S/C19H24N6O2/c1-25(10-7-14-8-11-26-12-9-14)19-18(20-13-15-5-3-2-4-6-15)21-16-17(22-19)24-27-23-16/h2-6,14H,7-13H2,1H3,(H,20,21,23)
• InChIKey: VRHHHERHPIFRPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.751303
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8205447
• LogD (pH = 7.4): 2.8205447
• Log P: 2.8205447
• 摩尔折射率: 108.8001 cm^3
• 极化性: 38.295113 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.51
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7