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

• ChemBase编号: 393500
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H24N6OS/c1-10-14-15(21(2)20-10)19-16(24-14)18-12-5-7-22(8-6-12)9-13(23)17-11-3-4-11/h11-12H,3-9H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: GTSPVYLWNOVWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0478584
• LogD (pH = 7.4): 0.13931103
• Log P: 0.2278304
• 摩尔折射率: 105.9586 cm^3
• 极化性: 36.14893 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.03
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5