N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 509572
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12c(nc(cc1N[C@@H]1[C@H](COC1)OCC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-3-25-17-12-24-11-16(17)21-19-10-15(14-7-5-4-6-8-14)20-18-9-13(2)22-23(18)19/h4-10,16-17,21H,3,11-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: PSYQOHCIJLUIFL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5900316
• LogD (pH = 7.4): 2.5903497
• Log P: 2.5903537
• 摩尔折射率: 106.7834 cm^3
• 极化性: 37.93946 Å^3
• 极化表面积: 60.68 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: 2.45
• LOG S: -3.76
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 5