N-[1-(thian-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 670606
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nn2c(c1)nccc2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H23N5OS/c23-17(15-12-16-18-6-1-7-22(16)20-15)19-13-2-8-21(9-3-13)14-4-10-24-11-5-14/h1,6-7,12-14H,2-5,8-11H2,(H,19,23)
• InChIKey: ARKJSZKKBQJPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0255995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3387992
• LogD (pH = 7.4): -0.9221067
• Log P: 0.9926057
• 摩尔折射率: 107.2809 cm^3
• 极化性: 36.784424 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 0.16
• LOG S: -3.17
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3