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

• ChemBase编号: 439787
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1c2c(nc(c1N1CCCCC1)N(CCCCN1CCOCC1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCC1)CCCCN1CCOCC1
• InChI: InChI=1S/C18H29N7O2/c1-23(7-5-6-8-24-11-13-26-14-12-24)17-18(25-9-3-2-4-10-25)20-16-15(19-17)21-27-22-16/h2-14H2,1H3
• InChIKey: SJHOLTWGRBDXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[4-(morpholin-4-yl)butyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-methyl-N-[4-(morpholin-4-yl)butyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-methyl-N-[4-(4-morpholinyl)butyl]-6-(1-piperidinyl)[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): 0.19204822
• LogD (pH = 7.4): 1.8240274
• Log P: 2.1707683
• 摩尔折射率: 109.1964 cm^3
• 极化性: 38.734432 Å^3
• 极化表面积: 83.65 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: 0
• Log P: 4.41
• LOG S: -2.0
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 7