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

• ChemBase编号: 328840
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C18H29N7O2/c1-26-13-5-8-19-17-18(21-16-15(20-17)22-27-23-16)25-11-6-14(7-12-25)24-9-3-2-4-10-24/h14H,2-13H2,1H3,(H,19,20,22)
• InChIKey: IISZBAAQEXMCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-6-[4-(piperidin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(3-methoxypropyl)-6-[4-(piperidin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1,4'-bipiperidin-1'-yl)-N-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 18.246414
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1889775
• LogD (pH = 7.4): -0.909013
• Log P: 1.1978263
• 摩尔折射率: 109.718 cm^3
• 极化性: 38.734734 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: 4.0
• LOG S: -3.55
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6