N5-benzyl-N5,N6-dimethyl-N6-[1-(pyrimidin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 335982
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c1(nc2c(nc1N(Cc1ccccc1)C)non2)N(C(c1ncncc1)C)C
• Canonical SMILES: CN(c1nc2nonc2nc1N(Cc1ccccc1)C)C(c1ccncn1)C
• InChI: InChI=1S/C19H20N8O/c1-13(15-9-10-20-12-21-15)27(3)19-18(22-16-17(23-19)25-28-24-16)26(2)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3
• InChIKey: PKOOHGKRIWGUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-benzyl-N5,N6-dimethyl-N6-[1-(pyrimidin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-benzyl-N5,N6-dimethyl-N6-[1-(pyrimidin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-benzyl-N,N'-dimethyl-N'-[1-(4-pyrimidinyl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.1185853
• LogD (pH = 7.4): 3.1186073
• Log P: 3.1186075
• 摩尔折射率: 110.312 cm^3
• 极化性: 38.765026 Å^3
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.06
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 6