1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 748365
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C(CCc2sccc2)CCCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H24N4OS/c1-14-12-19-21-18(13-15(2)24(19)22-14)20(25)23-10-4-3-6-16(23)8-9-17-7-5-11-26-17/h5,7,11-13,16H,3-4,6,8-10H2,1-2H3
• InChIKey: RMNWGZYCNWXTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 2,7-dimethyl-5-({2-[2-(2-thienyl)ethyl]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9482758
• LogD (pH = 7.4): 3.948462
• Log P: 3.9484644
• 摩尔折射率: 114.8393 cm^3
• 极化性: 39.167713 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4