N6-(1H-indol-4-ylmethyl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 696940
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: c12nc(c(nc1non2)NCc1c2c([nH]cc2)ccc1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C15H15N7O/c1-22(2)15-14(18-12-13(19-15)21-23-20-12)17-8-9-4-3-5-11-10(9)6-7-16-11/h3-7,16H,8H2,1-2H3,(H,17,18,20)
• InChIKey: ITFSYWXQTYVTDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.192883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.130905
• LogD (pH = 7.4): 2.130905
• Log P: 2.130905
• 摩尔折射率: 91.9151 cm^3
• 极化性: 32.457874 Å^3
• 极化表面积: 95.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.06
• LOG S: -3.4
• 极化表面积: 95.76 Å^2
• 可自由旋转的化学键: 3