N-(3-methoxypropyl)-6-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 441467
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1c2c(nc(c1N1[C@H](CN(CC1)C)c1ccccc1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C19H25N7O2/c1-25-10-11-26(15(13-25)14-7-4-3-5-8-14)19-18(20-9-6-12-27-2)21-16-17(22-19)24-28-23-16/h3-5,7-8,15H,6,9-13H2,1-2H3,(H,20,21,23)/t15-/m1/s1
• InChIKey: TWQHEIONHNWBBJ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-6-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(3-methoxypropyl)-6-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(3-methoxypropyl)-6-[(2S)-4-methyl-2-phenyl-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 18.180412
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.1046933
• LogD (pH = 7.4): 1.5586566
• Log P: 1.9520139
• 摩尔折射率: 112.4578 cm^3
• 极化性: 39.823616 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.64
• LOG S: -3.13
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6