2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)pyrazine

• ChemBase编号: 732135
• 分子式: C14H17N7S
• 平均质量: 315.39668
• 单一同位素质量: 315.12661458
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C14H17N7S/c1-10-12-13(19(2)18-10)17-14(22-12)21-7-5-20(6-8-21)11-9-15-3-4-16-11/h3-4,9H,5-8H2,1-2H3
• InChIKey: AXWQBTXUDPDMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)pyrazine
• 别名: 1,3-dimethyl-5-(4-pyrazin-2-ylpiperazin-1-yl)-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3731608
• LogD (pH = 7.4): 1.3733586
• Log P: 1.3733612
• 摩尔折射率: 97.2759 cm^3
• 极化性: 32.037926 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.01
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2