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

• ChemBase编号: 825285
• 分子式: C17H15N7OS
• 平均质量: 365.4123
• 单一同位素质量: 365.10587914
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1nc(sc1)c1ccccc1)non2
• Canonical SMILES: c1ccc(cc1)c1scc(n1)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C17H15N7OS/c1-2-4-10(5-3-1)17-20-12(9-26-17)8-18-13-14(19-11-6-7-11)22-16-15(21-13)23-25-24-16/h1-5,9,11H,6-8H2,(H,18,21,23)(H,19,22,24)
• InChIKey: PYHQZNHHQUOFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-[(2-phenyl-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-phenyl-1,3-thiazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-[(2-phenyl-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: 15.826567
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6273508
• LogD (pH = 7.4): 2.627475
• Log P: 2.6274767
• 摩尔折射率: 113.5928 cm^3
• 极化性: 36.46543 Å^3
• 极化表面积: 101.65 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: 2
• Log P: 4.81
• LOG S: -4.64
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6