methyl 2-[4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]acetate

• ChemBase编号: 827894
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5O2S/c1-9-12-13(18(2)17-9)16-14(22-12)15-10-4-6-19(7-5-10)8-11(20)21-3/h10H,4-8H2,1-3H3,(H,15,16)
• InChIKey: DWJOXFRBXROSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0015582392
• LogD (pH = 7.4): 0.48002955
• Log P: 0.49142647
• 摩尔折射率: 96.7976 cm^3
• 极化性: 32.7717 Å^3
• 极化表面积: 72.28 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: 1.86
• LOG S: -2.14
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5