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

• ChemBase编号: 843699
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)6-12-7-13(23-20-12)8-18-16(22)14-9-17-15-4-5-19-21(15)11(14)3/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,22)
• InChIKey: ZUXZCRVIKJPDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3890705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4993225
• LogD (pH = 7.4): 1.4993628
• Log P: 1.4993638
• 摩尔折射率: 97.1985 cm^3
• 极化性: 31.735899 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: 1.65
• LOG S: -2.89
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5