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

• ChemBase编号: 650156
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C14H15N7O2S/c22-9-20-3-5-21(6-4-20)14-13(15-8-10-2-1-7-24-10)16-11-12(17-14)19-23-18-11/h1-2,7,9H,3-6,8H2,(H,15,16,18)
• InChIKey: SXIURLQLHZKYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazine-1-carbaldehyde
• 别名: 4-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 16.198496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9703394
• LogD (pH = 7.4): 0.9703395
• Log P: 0.9703395
• 摩尔折射率: 93.5493 cm^3
• 极化性: 32.094955 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.74
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4