5-{[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}pentan-1-ol

• ChemBase编号: 526961
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCCCCCO
• Canonical SMILES: OCCCCCNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-15-19(16(2)25(24-15)17-9-5-3-6-10-17)18-11-13-22-20(23-18)21-12-7-4-8-14-26/h3,5-6,9-11,13,26H,4,7-8,12,14H2,1-2H3,(H,21,22,23)
• InChIKey: QYIVBICWOVGLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}pentan-1-ol
• IUPAC传统名: 5-{[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino}pentan-1-ol
• 别名: 5-{[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}pentan-1-ol

理论计算性质

JChem

• Acid pKa: 15.729803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.980144
• LogD (pH = 7.4): 2.9828794
• Log P: 2.9829144
• 摩尔折射率: 106.1325 cm^3
• 极化性: 41.09275 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 8