5-[(2-benzylmorpholin-4-yl)methyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 664707
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(OCC1)Cc1ccccc1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-14-9-18-20-16(11-19(24)23(18)21-14)12-22-7-8-25-17(13-22)10-15-5-3-2-4-6-15/h2-6,9,11,17,20H,7-8,10,12-13H2,1H3
• InChIKey: ZKNNROXKSYBICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-benzylmorpholin-4-yl)methyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-[(2-benzylmorpholin-4-yl)methyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[(2-benzyl-4-morpholinyl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1406295
• LogD (pH = 7.4): 1.9257723
• Log P: 1.9552469
• 摩尔折射率: 98.6203 cm^3
• 极化性: 36.698116 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.12
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4