1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 476416
• 分子式: C16H26N6S
• 平均质量: 334.48284
• 单一同位素质量: 334.19396586
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C16H26N6S/c1-12-14-15(20(3)18-12)17-16(23-14)22-10-8-21(9-11-22)13-4-6-19(2)7-5-13/h13H,4-11H2,1-3H3
• InChIKey: BZMJSBXRNRQGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.81

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.809086
• LogD (pH = 7.4): -0.43313155
• Log P: 1.3499345
• 摩尔折射率: 106.2288 cm^3
• 极化性: 36.4361 Å^3
• 极化表面积: 40.43 Å^2