N-cyclohexyl-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidine-1-carboxamide

• ChemBase编号: 638956
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1sc2c(n1)n(nc2C)C)NC1CCCCC1
• InChI: InChI=1S/C18H28N6OS/c1-12-15-16(23(2)22-12)21-17(26-15)19-14-8-10-24(11-9-14)18(25)20-13-6-4-3-5-7-13/h13-14H,3-11H2,1-2H3,(H,19,21)(H,20,25)
• InChIKey: STULBOJAENKWNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3630085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7833253
• LogD (pH = 7.4): 1.7838379
• Log P: 1.7838445
• 摩尔折射率: 114.8027 cm^3
• 极化性: 39.43894 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.76
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3