6-(2-methylpropyl)-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 558707
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c12n(ncc1CNC(=O)c1nc(=O)[nH]c(c1)CC(C)C)cccn2
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C16H18N6O2/c1-10(2)6-12-7-13(21-16(24)20-12)15(23)18-8-11-9-19-22-5-3-4-17-14(11)22/h3-5,7,9-10H,6,8H2,1-2H3,(H,18,23)(H,20,21,24)
• InChIKey: IYAZIQQIIJGIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-(2-methylpropyl)-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.62784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8463317
• LogD (pH = 7.4): 0.8441093
• Log P: 0.84637904
• 摩尔折射率: 99.89 cm^3
• 极化性: 33.018375 Å^3
• 极化表面积: 100.75 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: 2
• Log P: 0.54
• LOG S: -2.04
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5