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

• ChemBase编号: 682956
• 分子式: C16H18N8OS
• 平均质量: 370.43212
• 单一同位素质量: 370.13242824
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1nc2nonc2nc1NCc1cccs1)C
• InChI: InChI=1S/C16H18N8OS/c1-23(6-5-11-8-18-24(2)10-11)16-15(17-9-12-4-3-7-26-12)19-13-14(20-16)22-25-21-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,19,21)
• InChIKey: DEJAUMGPSMGGRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.227001
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3858995
• LogD (pH = 7.4): 2.386017
• Log P: 2.3860188
• 摩尔折射率: 115.9895 cm^3
• 极化性: 35.942444 Å^3
• 极化表面积: 97.79 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: 3.93
• LOG S: -4.9
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7