methyl 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-methylpiperazine-2-carboxylate

• ChemBase编号: 789652
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c12nc(sc1c(nn2C)C)N1CC(N(CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(CCN1C)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H19N5O2S/c1-8-10-11(17(3)15-8)14-13(21-10)18-6-5-16(2)9(7-18)12(19)20-4/h9H,5-7H2,1-4H3
• InChIKey: QCGXOVJZOYJNNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1093417
• LogD (pH = 7.4): 1.1583006
• Log P: 1.1589619
• 摩尔折射率: 91.3767 cm^3
• 极化性: 30.940805 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.27
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3