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

• ChemBase编号: 389247
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-13-11-16(25-27-13)12-22-20-21-10-9-18(23-20)19-14(2)24-26(15(19)3)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,21,22,23)
• InChIKey: XNMOFWUOXAVMBI-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-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-methylisoxazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.796225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0187242
• LogD (pH = 7.4): 3.0211458
• Log P: 3.021177
• 摩尔折射率: 106.4113 cm^3
• 极化性: 40.421597 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.49
• LOG S: -3.95
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5