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

• ChemBase编号: 697818
• 分子式: C12H13N7OS
• 平均质量: 303.34292
• 单一同位素质量: 303.09022907
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1nc(sc1)C)non2
• Canonical SMILES: Cc1scc(n1)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C12H13N7OS/c1-6-14-8(5-21-6)4-13-9-10(15-7-2-3-7)17-12-11(16-9)18-20-19-12/h5,7H,2-4H2,1H3,(H,13,16,18)(H,15,17,19)
• InChIKey: DXQRMKNHELAMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.827304
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7247583
• LogD (pH = 7.4): 0.7257584
• Log P: 0.7257711
• 摩尔折射率: 82.9319 cm^3
• 极化性: 28.069855 Å^3
• 极化表面积: 101.65 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: 2
• Log P: 3.21
• LOG S: -3.86
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5