N5,N5-dimethyl-N6-{[1-(morpholin-4-yl)cyclohexyl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 361763
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c12nc(c(nc1non2)NCC1(N2CCOCC2)CCCCC1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C17H27N7O2/c1-23(2)16-15(19-13-14(20-16)22-26-21-13)18-12-17(6-4-3-5-7-17)24-8-10-25-11-9-24/h3-12H2,1-2H3,(H,18,19,21)
• InChIKey: SGEOWROUKPNANA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.2398
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.1451693
• LogD (pH = 7.4): 1.4856546
• Log P: 1.8308531
• 摩尔折射率: 104.2134 cm^3
• 极化性: 36.902893 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.77
• LOG S: -2.4
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 4