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

• ChemBase编号: 765986
• 分子式: C12H19N5OS
• 平均质量: 281.37716
• 单一同位素质量: 281.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H19N5OS/c1-8-10-11(16(3)14-8)13-12(19-10)17-5-4-15(2)9(6-17)7-18/h9,18H,4-7H2,1-3H3
• InChIKey: MDOSEUAOQKBUHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8962306
• LogD (pH = 7.4): 0.5220242
• Log P: 0.69279337
• 摩尔折射率: 86.7402 cm^3
• 极化性: 28.922695 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 0.77
• LOG S: -0.9
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 2