4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 747645
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-4-18-24-17(26-28-18)12-22-20-21-11-10-16(23-20)19-13(2)25-27(14(19)3)15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3,(H,21,22,23)
• InChIKey: JTSQSNQDQSYOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.196409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4501367
• LogD (pH = 7.4): 3.4524696
• Log P: 3.4525
• 摩尔折射率: 109.5362 cm^3
• 极化性: 41.381653 Å^3
• 极化表面积: 94.55 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: 2.39
• LOG S: -3.98
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6