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

• ChemBase编号: 388450
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c2c(nc(c1N1CCC(CC1)C(O)CC)NC1CCCC1)non2
• Canonical SMILES: CCC(C1CCN(CC1)c1nc2nonc2nc1NC1CCCC1)O
• InChI: InChI=1S/C17H26N6O2/c1-2-13(24)11-7-9-23(10-8-11)17-16(18-12-5-3-4-6-12)19-14-15(20-17)22-25-21-14/h11-13,24H,2-10H2,1H3,(H,18,19,21)
• InChIKey: QBRBSIQLEGVECS-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}propan-1-ol
• IUPAC传统名: 1-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}propan-1-ol
• 别名: 1-{1-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 14.95464
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3801293
• LogD (pH = 7.4): 2.3801293
• Log P: 2.3801293
• 摩尔折射率: 100.1143 cm^3
• 极化性: 35.303528 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.66
• LOG S: -4.71
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 4