2-(naphthalen-2-yloxy)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide

• ChemBase编号: 558804
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12n(ncc1CNC(=O)C(Oc1cc3c(cc1)cccc3)C)cccn2
• Canonical SMILES: CC(C(=O)NCc1cnn2c1nccc2)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H18N4O2/c1-14(26-18-8-7-15-5-2-3-6-16(15)11-18)20(25)22-12-17-13-23-24-10-4-9-21-19(17)24/h2-11,13-14H,12H2,1H3,(H,22,25)
• InChIKey: AAVJOZGMRFNXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-2-yloxy)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 2-(naphthalen-2-yloxy)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: 2-(2-naphthyloxy)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.546334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6727135
• LogD (pH = 7.4): 2.6727316
• Log P: 2.672732
• 摩尔折射率: 108.597 cm^3
• 极化性: 38.733574 Å^3
• 极化表面积: 68.52 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: 2.54
• LOG S: -5.0
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5