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

• ChemBase编号: 794840
• 分子式: C12H15N7O2
• 平均质量: 289.2932
• 单一同位素质量: 289.12872276
• SMILES: n1c2c(nc(c1N(Cc1onc(c1)C)C)N(C)C)non2
• Canonical SMILES: Cc1noc(c1)CN(c1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C12H15N7O2/c1-7-5-8(20-15-7)6-19(4)12-11(18(2)3)13-9-10(14-12)17-21-16-9/h5H,6H2,1-4H3
• InChIKey: RNZUDBJINKJKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.083321
• LogD (pH = 7.4): 1.0833253
• Log P: 1.0833254
• 摩尔折射率: 80.9744 cm^3
• 极化性: 27.001839 Å^3
• 极化表面积: 97.21 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: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.74
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 3