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

• ChemBase编号: 567502
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CC1OCCOC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)CC1OCCOC1
• InChI: InChI=1S/C17H20N6O3/c1-23(10-13-11-24-7-8-25-13)17-16(18-9-12-5-3-2-4-6-12)19-14-15(20-17)22-26-21-14/h2-6,13H,7-11H2,1H3,(H,18,19,21)
• InChIKey: SJTMRHSFAWMHCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.737291
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.826434
• LogD (pH = 7.4): 1.826434
• Log P: 1.826434
• 摩尔折射率: 100.6168 cm^3
• 极化性: 35.35559 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.23
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6