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

• ChemBase编号: 582389
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c2c(nc(c1N1CCC(N3CCOCC3)CC1)NC1CCCC1)non2
• Canonical SMILES: O1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C18H27N7O2/c1-2-4-13(3-1)19-17-18(21-16-15(20-17)22-27-23-16)25-7-5-14(6-8-25)24-9-11-26-12-10-24/h13-14H,1-12H2,(H,19,20,22)
• InChIKey: FEYSPUOPIDECRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.55899
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.34642154
• LogD (pH = 7.4): 1.2081444
• Log P: 1.4706774
• 摩尔折射率: 107.1548 cm^3
• 极化性: 38.018913 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 4.04
• LOG S: -3.24
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 4