5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 850301
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c2nc(ncc2OC)NCc2nc(oc2)c2ccccc2)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-25-15(8-9-22-25)17-16(26-2)11-21-19(24-17)20-10-14-12-27-18(23-14)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,20,21,24)
• InChIKey: LZUNSJNUJCJCAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1945329
• LogD (pH = 7.4): 2.1971385
• Log P: 2.197172
• 摩尔折射率: 122.7718 cm^3
• 极化性: 39.408855 Å^3
• 极化表面积: 90.89 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.84
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6