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

• ChemBase编号: 555298
• 分子式: C20H21N7OS
• 平均质量: 407.49204
• 单一同位素质量: 407.15282933
• SMILES: n1c2c(nc(c1N1CC(N(CC1)C)c1ccccc1)NCc1sccc1)non2
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C20H21N7OS/c1-26-9-10-27(13-16(26)14-6-3-2-4-7-14)20-19(21-12-15-8-5-11-29-15)22-17-18(23-20)25-28-24-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,22,24)
• InChIKey: SHQWERWRLIPDQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.195532
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.498678
• LogD (pH = 7.4): 3.1698034
• Log P: 3.576384
• 摩尔折射率: 118.0514 cm^3
• 极化性: 41.849476 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: 4.5
• LOG S: -4.84
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5