2,7-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 552355
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC1CCN(CC1)C1CCSCC1)C
• Canonical SMILES: O=C(c1cc(C)n2c(n1)cc(n2)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N5OS/c1-13-11-18-21-17(12-14(2)24(18)22-13)19(25)20-15-3-7-23(8-4-15)16-5-9-26-10-6-16/h11-12,15-16H,3-10H2,1-2H3,(H,20,25)
• InChIKey: ZDZFOZOJLFXEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0068538
• LogD (pH = 7.4): -0.5876584
• Log P: 1.3235371
• 摩尔折射率: 117.0221 cm^3
• 极化性: 40.304123 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: 1.49
• LOG S: -3.2
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3