2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 351349
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H24N6O/c1-16-14-17(2)27(24-16)15-18-4-6-19(7-5-18)20(28)25-10-12-26(13-11-25)21-22-8-3-9-23-21/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: LXNURIYYFXHHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2431307
• LogD (pH = 7.4): 2.2479568
• Log P: 2.2480183
• 摩尔折射率: 121.3459 cm^3
• 极化性: 40.43046 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.28
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4