6-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 737315
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)4-12-5-13(23-20-12)7-18-16(22)14-8-19-21-9-11(3)6-17-15(14)21/h5-6,8-10H,4,7H2,1-3H3,(H,18,22)
• InChIKey: NGUVCQADIIMNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.501087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8132175
• LogD (pH = 7.4): 1.8132206
• Log P: 1.8132238
• 摩尔折射率: 97.09 cm^3
• 极化性: 31.741573 Å^3
• 极化表面积: 85.32 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: 1
• Log P: 2.34
• LOG S: -3.48
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5