N-(1,4-dioxan-2-ylmethyl)-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 606442
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n1c2c(nc(c1N1CCCCC1)N(CC1OCCOC1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCC1)CC1COCCO1
• InChI: InChI=1S/C15H22N6O3/c1-20(9-11-10-22-7-8-23-11)14-15(21-5-3-2-4-6-21)17-13-12(16-14)18-24-19-13/h11H,2-10H2,1H3
• InChIKey: JFBULJNJSSPYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.5875927
• LogD (pH = 7.4): 1.5875927
• Log P: 1.5875927
• 摩尔折射率: 92.381 cm^3
• 极化性: 32.454 Å^3
• 极化表面积: 89.64 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: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -1.89
• 极化表面积: 89.64 Å^2
• 可自由旋转的化学键: 4