N-(2-methoxyethyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 844221
• 分子式: C17H27N7O3
• 平均质量: 377.44138
• 单一同位素质量: 377.21753776
• SMILES: c12nc(c(nc1non2)NCCOC)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C17H27N7O3/c1-25-9-4-18-16-17(20-15-14(19-16)21-27-22-15)24-5-2-13(3-6-24)12-23-7-10-26-11-8-23/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: JHULXBPBRHOGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(2-methoxyethyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(2-methoxyethyl)-6-[4-(4-morpholinylmethyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.905064
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.9576397
• LogD (pH = 7.4): -0.1913095
• Log P: 0.52960074
• 摩尔折射率: 106.6031 cm^3
• 极化性: 37.635605 Å^3
• 极化表面积: 101.67 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: 8
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.21
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 6