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

• ChemBase编号: 480195
• 分子式: C17H27N7O3
• 平均质量: 377.44138
• 单一同位素质量: 377.21753776
• SMILES: c12nc(c(nc1non2)NCC1CN(CCC1)CCOC)N1CCOCC1
• Canonical SMILES: COCCN1CCCC(C1)CNc1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C17H27N7O3/c1-25-8-5-23-4-2-3-13(12-23)11-18-16-17(24-6-9-26-10-7-24)20-15-14(19-16)21-27-22-15/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: QRLZPRUJYLDPMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 18.092749
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.477155
• LogD (pH = 7.4): -0.7819967
• Log P: 0.57115746
• 摩尔折射率: 106.5043 cm^3
• 极化性: 37.635567 Å^3

Provided by Chembridge

• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.21