2-(2-methoxyethyl)-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine

• ChemBase编号: 475359
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-15-12-19-21-18(16-6-4-3-5-7-16)13-20(24(19)22-15)23-9-11-26-17(14-23)8-10-25-2/h3-7,12-13,17H,8-11,14H2,1-2H3
• InChIKey: ZIDXVZCVGQGAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine
• IUPAC传统名: 2-(2-methoxyethyl)-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine
• 别名: 7-[2-(2-methoxyethyl)morpholin-4-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• LogD (pH = 5.5): 2.8686864
• LogD (pH = 7.4): 2.8690002
• Log P: 2.8690042
• 摩尔折射率: 111.4648 cm^3
• 极化性: 39.782627 Å^3
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 2.29
• LOG S: -3.73
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0