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

• ChemBase编号: 608438
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCC(N1CCOCC1)(C)C)non2
• Canonical SMILES: CC(N1CCOCC1)(CNc1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C17H27N7O2/c1-17(2,24-7-9-25-10-8-24)11-18-13-14(19-12-5-3-4-6-12)21-16-15(20-13)22-26-23-16/h12H,3-11H2,1-2H3,(H,18,20,22)(H,19,21,23)
• InChIKey: HWIZGIYLIHNYLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.163832
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.21403493
• LogD (pH = 7.4): 1.428829
• Log P: 1.5244017
• 摩尔折射率: 104.545 cm^3
• 极化性: 36.90309 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: 4.96
• LOG S: -2.96
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 6