N5-cyclopropyl-N6-{[1-(morpholin-4-yl)cyclopentyl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 664397
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c12c(nc(c(n1)NC1CC1)NCC1(N3CCOCC3)CCCC1)non2
• Canonical SMILES: O1CCN(CC1)C1(CCCC1)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C17H25N7O2/c1-2-6-17(5-1,24-7-9-25-10-8-24)11-18-13-14(19-12-3-4-12)21-16-15(20-13)22-26-23-16/h12H,1-11H2,(H,18,20,22)(H,19,21,23)
• InChIKey: WOMIBOSKKAIWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-{[1-(morpholin-4-yl)cyclopentyl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-{[1-(morpholin-4-yl)cyclopentyl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-{[1-(4-morpholinyl)cyclopentyl]methyl}[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.139868
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.54232603
• LogD (pH = 7.4): 0.98036844
• Log P: 1.2165833
• 摩尔折射率: 102.5888 cm^3
• 极化性: 36.188705 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.51
• LOG S: -2.92
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 6