N-methyl-6-(morpholin-4-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 704497
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1c2c(nc(c1N1CCOCC1)N(CCN1Cc3c(CC1)cccc3)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCOCC1)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N7O2/c1-25(8-9-26-7-6-15-4-2-3-5-16(15)14-26)19-20(27-10-12-28-13-11-27)22-18-17(21-19)23-29-24-18/h2-5H,6-14H2,1H3
• InChIKey: LDOLVWRKTRVDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(morpholin-4-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-methyl-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-N-methyl-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.10934016
• LogD (pH = 7.4): 1.6646376
• Log P: 2.5074413
• 摩尔折射率: 115.4666 cm^3
• 极化性: 40.863018 Å^3
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -2.18
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 5