2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 368043
• 分子式: C27H27N7O2
• 平均质量: 481.54898
• 单一同位素质量: 481.22262314
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H27N7O2/c1-19-4-9-24(20(2)16-19)25(35)31-22-17-30-34(18-22)23-7-5-21(6-8-23)26(36)32-12-14-33(15-13-32)27-28-10-3-11-29-27/h3-11,16-18H,12-15H2,1-2H3,(H,31,35)
• InChIKey: QDVYZYLJEUJZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)benzamide
• 别名: 2,4-dimethyl-N-[1-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.669166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9671714
• LogD (pH = 7.4): 3.9692729
• Log P: 3.9692998
• 摩尔折射率: 142.0663 cm^3
• 极化性: 51.95909 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -7.63
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5