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

• ChemBase编号: 483630
• 分子式: C15H26N6OS
• 平均质量: 338.47154
• 单一同位素质量: 338.18888048
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC(CN(C)C)O)CC1
• Canonical SMILES: CN(CC(CN1CCN(CC1)c1nc2c(s1)c(nn2C)C)O)C
• InChI: InChI=1S/C15H26N6OS/c1-11-13-14(19(4)17-11)16-15(23-13)21-7-5-20(6-8-21)10-12(22)9-18(2)3/h12,22H,5-10H2,1-4H3
• InChIKey: HLNBMEYZFTUEOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.517478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9774287
• LogD (pH = 7.4): -1.0306019
• Log P: 0.7114379
• 摩尔折射率: 104.7593 cm^3
• 极化性: 35.95743 Å^3
• 极化表面积: 60.66 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.74
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5