5-ethyl-2-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 451932
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(N2CCN(Cc3c(n4nccc4)ccc(c3)OC)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-3-17-14-22-21(23-15-17)26-11-9-25(10-12-26)16-18-13-19(28-2)5-6-20(18)27-8-4-7-24-27/h4-8,13-15H,3,9-12,16H2,1-2H3
• InChIKey: UHACOOAOTVLYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-ethyl-2-(4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-ethyl-2-{4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.45
• 极化表面积: 59.31 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5054433
• LogD (pH = 7.4): 3.0448523
• Log P: 3.2942953
• 摩尔折射率: 112.2267 cm^3
• 极化性: 42.4747 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6