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

• ChemBase编号: 497097
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c2c(nc(c1N1CCN(CC1)CCOc1ccccc1)NC1CC1)non2
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C19H23N7O2/c1-2-4-15(5-3-1)27-13-12-25-8-10-26(11-9-25)19-18(20-14-6-7-14)21-16-17(22-19)24-28-23-16/h1-5,14H,6-13H2,(H,20,21,23)
• InChIKey: KHSPCKDIPCQBML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.538225
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.45944783
• LogD (pH = 7.4): 2.007534
• Log P: 2.2644036
• 摩尔折射率: 110.0295 cm^3
• 极化性: 39.09368 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.59
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7