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

• ChemBase编号: 657779
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c2c(nc(c1N1CC(CCC1)CCCO)NC1CC1)non2
• Canonical SMILES: OCCCC1CCCN(C1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C15H22N6O2/c22-8-2-4-10-3-1-7-21(9-10)15-14(16-11-5-6-11)17-12-13(18-15)20-23-19-12/h10-11,22H,1-9H2,(H,16,17,19)
• InChIKey: KCISLHQFCOUCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.716923
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.441032
• LogD (pH = 7.4): 1.441032
• Log P: 1.441032
• 摩尔折射率: 91.1715 cm^3
• 极化性: 31.644629 Å^3
• 极化表面积: 100.2 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: 6
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.04
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 6