N5-[(8-methoxyquinolin-5-yl)methyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 337649
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1c2c(nc(c1N(Cc1c3c(nccc3)c(cc1)OC)C)N(C)C)non2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C18H19N7O2/c1-24(2)17-18(21-16-15(20-17)22-27-23-16)25(3)10-11-7-8-13(26-4)14-12(11)6-5-9-19-14/h5-9H,10H2,1-4H3
• InChIKey: FNAAMZLBCRDVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(8-methoxyquinolin-5-yl)methyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[(8-methoxyquinolin-5-yl)methyl]-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N,N',N'-trimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.6669564
• LogD (pH = 7.4): 2.6673865
• Log P: 2.667392
• 摩尔折射率: 105.4479 cm^3
• 极化性: 38.239483 Å^3
• 极化表面积: 93.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0
• Log P: 4.63
• LOG S: -2.61
• 极化表面积: 93.3 Å^2