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

• ChemBase编号: 767892
• 分子式: C13H15N7OS
• 平均质量: 317.3695
• 单一同位素质量: 317.10587914
• SMILES: n1c2c(nc(c1N(C(c1nccs1)C)C)NC1CC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CC1)C(c1nccs1)C
• InChI: InChI=1S/C13H15N7OS/c1-7(13-14-5-6-22-13)20(2)12-11(15-8-3-4-8)16-9-10(17-12)19-21-18-9/h5-8H,3-4H2,1-2H3,(H,15,16,18)
• InChIKey: LVPXMKPMSCBHKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.512875
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7982633
• LogD (pH = 7.4): 1.7984288
• Log P: 1.7984309
• 摩尔折射率: 87.0691 cm^3
• 极化性: 29.968987 Å^3
• 极化表面积: 92.86 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.46
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5