6-(2-hydroxyethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 575278
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H27N7O2/c1-14(2)11-25-4-5-26-17(13-25)7-16(24-26)9-22-20(29)18-10-23-27-12-15(3-6-28)8-21-19(18)27/h7-8,10,12,14,28H,3-6,9,11,13H2,1-2H3,(H,22,29)
• InChIKey: LULSSTVJZRRYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6205015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0911434
• LogD (pH = 7.4): -0.32284763
• Log P: 0.4165816
• 摩尔折射率: 132.5088 cm^3
• 极化性: 41.33353 Å^3
• 极化表面积: 100.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.63
• 极化表面积: 100.58 Å^2
• 可自由旋转的化学键: 7