3-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 609481
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n12c(nc(cc1NCCN1C(=O)OCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C1OCCN1CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-13-11-17-20-15(14-5-3-2-4-6-14)12-16(23(17)21-13)19-7-8-22-9-10-25-18(22)24/h2-6,11-12,19H,7-10H2,1H3
• InChIKey: OJHVNWRBKWPBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-{2-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.072468
• LogD (pH = 7.4): 2.0727885
• Log P: 2.0727928
• 摩尔折射率: 104.5213 cm^3
• 极化性: 36.611088 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5