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

• ChemBase编号: 640178
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(N2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-27-19-6-8-21-20(23-19)25-12-10-24(11-13-25)15-17-4-2-5-18(14-17)16-26-9-3-7-22-26/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: SVBKHBLFFABVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methoxy-2-(4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-methoxy-2-{4-[3-(1H-pyrazol-1-ylmethyl)benzyl]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): 1.15997
• LogD (pH = 7.4): 2.7268243
• Log P: 2.9972775
• 摩尔折射率: 118.0523 cm^3
• 极化性: 39.95565 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.92
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6