4-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 533760
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(N2CCN(C(=O)Nc3cc(c4[nH]cnc4)ccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C20H23N7O/c1-14-10-15(2)24-19(23-14)26-6-8-27(9-7-26)20(28)25-17-5-3-4-16(11-17)18-12-21-13-22-18/h3-5,10-13H,6-9H2,1-2H3,(H,21,22)(H,25,28)
• InChIKey: HBKOXTKRSUPLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(4,6-dimethylpyrimidin-2-yl)-N-[3-(3H-imidazol-4-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.226754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91303706
• LogD (pH = 7.4): 1.4823065
• Log P: 1.529775
• 摩尔折射率: 109.7015 cm^3
• 极化性: 41.36301 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.33
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3