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

• ChemBase编号: 369937
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(CCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)CCN1CCOCC1
• InChI: InChI=1S/C16H21N7O2S/c1-22(4-5-23-6-8-24-9-7-23)16-15(17-11-12-3-2-10-26-12)18-13-14(19-16)21-25-20-13/h2-3,10H,4-9,11H2,1H3,(H,17,18,20)
• InChIKey: ZBUJNNPYEBIHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-methyl-N5-[2-(morpholin-4-yl)ethyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-methyl-N5-[2-(morpholin-4-yl)ethyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-methyl-N-[2-(4-morpholinyl)ethyl]-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.22232
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7580243
• LogD (pH = 7.4): 1.6998731
• Log P: 1.7451683
• 摩尔折射率: 104.8121 cm^3
• 极化性: 36.714565 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.36
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7