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

• ChemBase编号: 560916
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: c12nc(c(nc1non2)NCCOC)N(CC1CN(CCC1)CC)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CC1CCCN(C1)CC)C
• InChI: InChI=1S/C16H27N7O2/c1-4-23-8-5-6-12(11-23)10-22(2)16-15(17-7-9-24-3)18-13-14(19-16)21-25-20-13/h12H,4-11H2,1-3H3,(H,17,18,20)
• InChIKey: GXZNPULTGOZGCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.922268
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0952272
• LogD (pH = 7.4): -0.5438778
• Log P: 1.1464659
• 摩尔折射率: 102.1784 cm^3
• 极化性: 35.786682 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: 4.19
• LOG S: -2.35
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6