6-[(diethylamino)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 518082
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c12c(C(=O)Nc3cc(c4ocnc4)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc(c1)c1cnco1)CC
• InChI: InChI=1S/C21H22N6O2/c1-3-26(4-2)12-15-9-23-20-18(10-24-27(20)13-15)21(28)25-17-7-5-6-16(8-17)19-11-22-14-29-19/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,28)
• InChIKey: JEWQRTATOLCJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.348761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.915583
• LogD (pH = 7.4): 0.8447975
• Log P: 1.908988
• 摩尔折射率: 123.0701 cm^3
• 极化性: 42.66959 Å^3
• 极化表面积: 88.56 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: 1
• Log P: 0.43
• LOG S: -2.41
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 7