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

• ChemBase编号: 437090
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: n1c2c(nc(c1N1CC(CN3CCOCC3)CCC1)NCc1ccccc1)non2
• Canonical SMILES: O1CCN(CC1)CC1CCCN(C1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C21H27N7O2/c1-2-5-16(6-3-1)13-22-20-21(24-19-18(23-20)25-30-26-19)28-8-4-7-17(15-28)14-27-9-11-29-12-10-27/h1-3,5-6,17H,4,7-15H2,(H,22,23,25)
• InChIKey: FJJLYCZRXHJGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-benzyl-6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-benzyl-6-[3-(4-morpholinylmethyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.73119
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.49878126
• LogD (pH = 7.4): 2.0672865
• Log P: 2.342606
• 摩尔折射率: 120.0734 cm^3
• 极化性: 42.775368 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.73
• LOG S: -3.91
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6