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

• ChemBase编号: 748492
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c12c(nc(c(n1)NCC(N1CCOCC1)(C)C)NCc1ccccc1)non2
• Canonical SMILES: CC(N1CCOCC1)(CNc1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C19H25N7O2/c1-19(2,26-8-10-27-11-9-26)13-21-16-15(20-12-14-6-4-3-5-7-14)22-17-18(23-16)25-28-24-17/h3-7H,8-13H2,1-2H3,(H,20,22,24)(H,21,23,25)
• InChIKey: KVXVEWRCDQZIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-benzyl-N6-[2-methyl-2-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-benzyl-N6-[2-methyl-2-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-benzyl-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: 16.709631
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.5840503
• LogD (pH = 7.4): 1.7986512
• Log P: 1.8941729
• 摩尔折射率: 112.7444 cm^3
• 极化性: 39.824722 Å^3
• 极化表面积: 101.23 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: 7
• 质子供体: 2
• Log P: 4.94
• LOG S: -3.21
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7