1-[1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 699022
• 分子式: C18H30N6S
• 平均质量: 362.536
• 单一同位素质量: 362.22526599
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C18H30N6S/c1-13-16-17(22(4)20-13)19-18(25-16)24-7-5-15(6-8-24)14(2)23-11-9-21(3)10-12-23/h14-15H,5-12H2,1-4H3
• InChIKey: RRTCJNPDRCDJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1390784
• LogD (pH = 7.4): 0.2045662
• Log P: 2.2271101
• 摩尔折射率: 115.4656 cm^3
• 极化性: 40.11638 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.84
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 3