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

• ChemBase编号: 828855
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1c(C)cccc1)non2
• Canonical SMILES: Cc1ccccc1CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C15H16N6O/c1-9-4-2-3-5-10(9)8-16-12-13(17-11-6-7-11)19-15-14(18-12)20-22-21-15/h2-5,11H,6-8H2,1H3,(H,16,18,20)(H,17,19,21)
• InChIKey: OFUFRKQVMOIKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.749157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.375855
• LogD (pH = 7.4): 2.375863
• Log P: 2.375863
• 摩尔折射率: 88.8462 cm^3
• 极化性: 30.162607 Å^3
• 极化表面积: 88.76 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: 5
• 质子供体: 2
• Log P: 4.82
• LOG S: -4.15
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5