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

• ChemBase编号: 610605
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12nc(c(nc1non2)NC1CC1)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CC1)CCn1ccnc1C
• InChI: InChI=1S/C14H18N8O/c1-9-15-5-6-22(9)8-7-21(2)14-13(16-10-3-4-10)17-11-12(18-14)20-23-19-11/h5-6,10H,3-4,7-8H2,1-2H3,(H,16,17,19)
• InChIKey: PJQAXGYPMZMGBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.563921
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20846444
• LogD (pH = 7.4): 0.5618767
• Log P: 0.803226
• 摩尔折射率: 89.8084 cm^3
• 极化性: 30.650179 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.57
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6