6-(2-hydroxyethyl)-N-[1-(methylcarbamoyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 535975
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(C(=O)NC3(C(=O)NC)CCCCC3)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NC1(CCCCC1)C(=O)NC
• InChI: InChI=1S/C17H23N5O3/c1-18-16(25)17(6-3-2-4-7-17)21-15(24)13-10-20-22-11-12(5-8-23)9-19-14(13)22/h9-11,23H,2-8H2,1H3,(H,18,25)(H,21,24)
• InChIKey: YZXXKKMDTYKRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-[1-(methylcarbamoyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-[1-(methylcarbamoyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-{1-[(methylamino)carbonyl]cyclohexyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.970045
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.17073153
• LogD (pH = 7.4): 0.17073378
• Log P: 0.17073485
• 摩尔折射率: 103.1771 cm^3
• 极化性: 34.737343 Å^3
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.73
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 5