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

• ChemBase编号: 704656
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C17H17N7OS/c1-11-19-13(10-26-11)9-24(2)17-16(18-8-12-6-4-3-5-7-12)20-14-15(21-17)23-25-22-14/h3-7,10H,8-9H2,1-2H3,(H,18,20,22)
• InChIKey: MGYIAMDRDSXRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-benzyl-N5-methyl-N5-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-benzyl-N5-methyl-N5-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-benzyl-N-methyl-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: 16.7174
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6189609
• LogD (pH = 7.4): 2.6199331
• Log P: 2.6199455
• 摩尔折射率: 104.5681 cm^3
• 极化性: 36.44459 Å^3
• 极化表面积: 92.86 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: 6
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.78
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6