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

• ChemBase编号: 563110
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c2c(nc(c1N1CCN(Cc3cc(ccc3)C)CC1)NC1CC1)non2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C19H23N7O/c1-13-3-2-4-14(11-13)12-25-7-9-26(10-8-25)19-18(20-15-5-6-15)21-16-17(22-19)24-27-23-16/h2-4,11,15H,5-10,12H2,1H3,(H,20,21,23)
• InChIKey: FMOQRVDPVYAPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopropyl-6-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopropyl-6-[4-(3-methylbenzyl)-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): 0.7069174
• LogD (pH = 7.4): 2.403056
• Log P: 2.8582485
• 摩尔折射率: 109.1311 cm^3
• 极化性: 38.312866 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: 4.49
• LOG S: -3.92
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5