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

• ChemBase编号: 839433
• 分子式: C19H25N7O3
• 平均质量: 399.4469
• 单一同位素质量: 399.2018877
• SMILES: c12nc(c(nc1non2)NCCOC)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H25N7O3/c1-27-13-7-20-18-19(22-17-16(21-18)23-29-24-17)26-10-8-25(9-11-26)12-14-28-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,20,21,23)
• InChIKey: WVKZEEGBXCKMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(2-methoxyethyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(2-methoxyethyl)-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: 16.891459
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.053326823
• LogD (pH = 7.4): 1.4948853
• Log P: 1.7518635
• 摩尔折射率: 113.8618 cm^3
• 极化性: 40.534966 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.04
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 8