4-methoxy-6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 519643
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(ncc(c1)CN1CCN(c2cc(ncn2)OC)CC1)c1cc(ccc1)C
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H24N6O/c1-16-4-3-5-18(10-16)26-14-17(12-23-26)13-24-6-8-25(9-7-24)19-11-20(27-2)22-15-21-19/h3-5,10-12,14-15H,6-9,13H2,1-2H3
• InChIKey: JVEFECZRILLBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methoxy-6-(4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-methoxy-6-(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): 2.052161
• LogD (pH = 7.4): 3.26893
• Log P: 3.3598557
• 摩尔折射率: 108.3067 cm^3
• 极化性: 40.632217 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