1-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 442955
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1c2c(nc(c1N1CCC(N3CC(O)CCC3)CC1)NC1CCCC1)non2
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C19H29N7O2/c27-15-6-3-9-26(12-15)14-7-10-25(11-8-14)19-18(20-13-4-1-2-5-13)21-16-17(22-19)24-28-23-16/h13-15,27H,1-12H2,(H,20,21,23)
• InChIKey: MYCJNIJLKZUOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885035
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.7725484
• LogD (pH = 7.4): -0.21610719
• Log P: 1.4646404
• 摩尔折射率: 111.5838 cm^3
• 极化性: 39.78072 Å^3
• 极化表面积: 103.44 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: 2
• Log P: 3.92
• LOG S: -3.95
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4