1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 330171
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(N3CC(C(=O)c4sccc4)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCC(C2)C(=O)c2cccs2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N5OS/c1-11-19-16-13(9-18-21(16)2)17(20-11)22-7-3-5-12(10-22)15(23)14-6-4-8-24-14/h4,6,8-9,12H,3,5,7,10H2,1-2H3
• InChIKey: PNMCJGKLKJACGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(thiophene-2-carbonyl)piperidine
• 别名: [1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl](2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.123686
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7965226
• LogD (pH = 7.4): 2.9200916
• Log P: 2.921921
• 摩尔折射率: 106.2074 cm^3
• 极化性: 35.504738 Å^3
• 极化表面积: 63.91 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: 0.79
• LOG S: -4.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3