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

• ChemBase编号: 715066
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1c2c(nc(c1N(Cc1oc(cc1)C)C)NC1CC1)non2
• Canonical SMILES: Cc1ccc(o1)CN(c1nc2nonc2nc1NC1CC1)C
• InChI: InChI=1S/C14H16N6O2/c1-8-3-6-10(21-8)7-20(2)14-13(15-9-4-5-9)16-11-12(17-14)19-22-18-11/h3,6,9H,4-5,7H2,1-2H3,(H,15,16,18)
• InChIKey: POYFKIPMZSDFDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.533405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7575154
• LogD (pH = 7.4): 1.7575154
• Log P: 1.7575154
• 摩尔折射率: 85.5804 cm^3
• 极化性: 28.945684 Å^3
• 极化表面积: 93.11 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: 6
• 质子供体: 1
• Log P: 4.42
• LOG S: -3.81
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5