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

• ChemBase编号: 337375
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1)O
• InChI: InChI=1S/C17H22N6O2S/c1-2-13(24)11-5-7-23(8-6-11)17-16(18-10-12-4-3-9-26-12)19-14-15(20-17)22-25-21-14/h3-4,9,11,13,24H,2,5-8,10H2,1H3,(H,18,19,21)
• InChIKey: CTJJGEJPVROMIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932249
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.662782
• LogD (pH = 7.4): 2.662782
• Log P: 2.662782
• 摩尔折射率: 105.2036 cm^3
• 极化性: 36.94397 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: 4.28
• LOG S: -5.11
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5