4-methoxy-2-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 590886
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(N2CCN(Cc3cn(nc3)c3cc(ccc3)C)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H24N6O/c1-16-4-3-5-18(12-16)26-15-17(13-22-26)14-24-8-10-25(11-9-24)20-21-7-6-19(23-20)27-2/h3-7,12-13,15H,8-11,14H2,1-2H3
• InChIKey: YJEXSGAMSVJNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methoxy-2-(4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-methoxy-2-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1863132
• LogD (pH = 7.4): 3.3596978
• Log P: 3.4441843
• 摩尔折射率: 107.9392 cm^3
• 极化性: 40.636578 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.5
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5