5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 735695
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c2nc(ncc2OC)NCc2ccc(n3nccc3)cc2)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N7O/c1-25-16(8-10-22-25)18-17(27-2)13-21-19(24-18)20-12-14-4-6-15(7-5-14)26-11-3-9-23-26/h3-11,13H,12H2,1-2H3,(H,20,21,24)
• InChIKey: JOMDDRQKSSNRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.07

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.291589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2320638
• LogD (pH = 7.4): 2.2348216
• Log P: 2.2348568
• 摩尔折射率: 115.8447 cm^3
• 极化性: 40.234245 Å^3
• 极化表面积: 82.68 Å^2