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

• ChemBase编号: 414110
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c12nc(c(nc1non2)NCc1cc2c(nccc2)cc1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C16H15N7O/c1-23(2)16-15(19-13-14(20-16)22-24-21-13)18-9-10-5-6-12-11(8-10)4-3-7-17-12/h3-8H,9H2,1-2H3,(H,18,19,21)
• InChIKey: NIADGCDAUPARGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.768503
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.153453
• LogD (pH = 7.4): 2.1893187
• Log P: 2.1897976
• 摩尔折射率: 94.7499 cm^3
• 极化性: 33.866657 Å^3
• 极化表面积: 92.86 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: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.93
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3