6-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 370551
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: n1c2c(nc(c1N1[C@H](CN(CC1)C)C(C)C)NCc1sccc1)non2
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C17H23N7OS/c1-11(2)13-10-23(3)6-7-24(13)17-16(18-9-12-5-4-8-26-12)19-14-15(20-17)22-25-21-14/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
• InChIKey: JQDRIKIIYSPBGK-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[(2S)-2-isopropyl-4-methyl-1-piperazinyl]-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.17999
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6650755
• LogD (pH = 7.4): 2.4246745
• Log P: 3.096214
• 摩尔折射率: 107.183 cm^3
• 极化性: 37.811092 Å^3
• 极化表面积: 83.21 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: 1
• Log P: 4.22
• LOG S: -3.61
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4