N-cyclopropyl-6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 438499
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: n1c2c(nc(c1N1CCN(Cc3cc(F)ccc3)CC1)NC1CC1)non2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C18H20FN7O/c19-13-3-1-2-12(10-13)11-25-6-8-26(9-7-25)18-17(20-14-4-5-14)21-15-16(22-18)24-27-23-15/h1-3,10,14H,4-9,11H2,(H,20,21,23)
• InChIKey: XWTKOXUMHHNQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopropyl-6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopropyl-6-[4-(3-fluorobenzyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.538223
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0861835
• LogD (pH = 7.4): 2.371276
• Log P: 2.487529
• 摩尔折射率: 104.3063 cm^3
• 极化性: 36.272964 Å^3
• 极化表面积: 83.21 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: 4.13
• LOG S: -3.77
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5