5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 560983
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c2nc(N3CCN(CC3)C)ncc2OC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N1CCN(CC1)C
• InChI: InChI=1S/C14H20N6O/c1-18-6-8-20(9-7-18)14-15-10-12(21-3)13(17-14)11-4-5-16-19(11)2/h4-5,10H,6-9H2,1-3H3
• InChIKey: DTDIAMMWIOPKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-methoxy-2-(4-methylpiperazin-1-yl)-4-(2-methylpyrazol-3-yl)pyrimidine
• 别名: 5-methoxy-2-(4-methyl-1-piperazinyl)-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0091649
• LogD (pH = 7.4): 0.59487575
• Log P: 0.90695053
• 摩尔折射率: 93.1553 cm^3
• 极化性: 31.724974 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -1.82
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3