2-[(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 786123
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2ccnn2c(c1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H20N6O/c1-2-5-16(6-3-1)18-15-20(27-19(25-18)7-12-24-27)26-13-8-17(9-14-26)28-21-22-10-4-11-23-21/h1-7,10-12,15,17H,8-9,13-14H2
• InChIKey: ZUXLICYLKMXBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]pyrimidine
• 别名: 5-phenyl-7-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2908213
• LogD (pH = 7.4): 3.2908695
• Log P: 3.29087
• 摩尔折射率: 116.8142 cm^3
• 极化性: 41.44428 Å^3
• 极化表面积: 68.44 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.19
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4