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

• ChemBase编号: 574775
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: n1c2c(nc(c1N1CCOCC1)N(CC1Oc3c(OC1)cccc3)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCOCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H20N6O4/c1-23(10-12-11-26-13-4-2-3-5-14(13)27-12)17-18(24-6-8-25-9-7-24)20-16-15(19-17)21-28-22-16/h2-5,12H,6-11H2,1H3
• InChIKey: JPKPOLIWVCUXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.0990555
• LogD (pH = 7.4): 2.0990555
• Log P: 2.0990555
• 摩尔折射率: 104.2419 cm^3
• 极化性: 37.182316 Å^3
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.92
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 4