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

• ChemBase编号: 607822
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c12nc(c(nc1non2)NCCOC)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H25N7O2/c1-25-11-14-7-5-4-6-13(14)10-15(25)12-26(2)19-18(20-8-9-27-3)21-16-17(22-19)24-28-23-16/h4-7,15H,8-12H2,1-3H3,(H,20,21,23)
• InChIKey: PXTUSIAIRLMKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-(2-methoxyethyl)-N5-methyl-N5-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-(2-methoxyethyl)-N5-methyl-N5-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-(2-methoxyethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.915562
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5197605
• LogD (pH = 7.4): 1.2542988
• Log P: 2.1034675
• 摩尔折射率: 112.871 cm^3
• 极化性: 39.74746 Å^3
• 极化表面积: 92.44 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: 1
• Log P: 4.75
• LOG S: -2.85
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6