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

• ChemBase编号: 655568
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1nc(sc1)Cc1ccccc1)non2
• Canonical SMILES: c1ccc(cc1)Cc1scc(n1)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C18H17N7OS/c1-2-4-11(5-3-1)8-14-20-13(10-27-14)9-19-15-16(21-12-6-7-12)23-18-17(22-15)24-26-25-18/h1-5,10,12H,6-9H2,(H,19,22,24)(H,21,23,25)
• InChIKey: PYJYKLODADTWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.827282
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5596921
• LogD (pH = 7.4): 2.5601056
• Log P: 2.560111
• 摩尔折射率: 107.6538 cm^3
• 极化性: 37.562862 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.78
• LOG S: -5.01
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 7