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

• ChemBase编号: 399855
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CC1N(C)CCCC1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CC1CCCCN1C)C
• InChI: InChI=1S/C16H27N7O2/c1-22-9-5-4-7-12(22)11-23(2)16-15(17-8-6-10-24-3)18-13-14(19-16)21-25-20-13/h12H,4-11H2,1-3H3,(H,17,18,20)
• InChIKey: IFDBWLNDGNIPTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.258972
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7247624
• LogD (pH = 7.4): -9.0471236E-5
• Log P: 1.2494317
• 摩尔折射率: 101.9562 cm^3
• 极化性: 35.786697 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.15
• LOG S: -2.2
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7