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

• ChemBase编号: 546979
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(N2CCN(C(=O)Nc3ccc(n4cncc4)cc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H23N7O/c1-15-13-16(2)23-19(22-15)25-9-11-26(12-10-25)20(28)24-17-3-5-18(6-4-17)27-8-7-21-14-27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)
• InChIKey: ZLQYYISEHWEHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.788165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2573761
• LogD (pH = 7.4): 1.8100325
• Log P: 1.8441831
• 摩尔折射率: 119.6814 cm^3
• 极化性: 40.69584 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3