4-methyl-6-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-phenylpyrimidine

• ChemBase编号: 520746
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c(N2CCN(Cc3nc([nH]c3)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C20H24N6/c1-15-12-19(24-20(22-15)17-6-4-3-5-7-17)26-10-8-25(9-11-26)14-18-13-21-16(2)23-18/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,23)
• InChIKey: POFQSCXYNKBCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-6-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-phenylpyrimidine
• 别名: 4-methyl-6-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-phenylpyrimidine

理论计算性质

JChem

• Acid pKa: 13.442592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89564675
• LogD (pH = 7.4): 3.0258873
• Log P: 3.1919396
• 摩尔折射率: 115.003 cm^3
• 极化性: 39.899544 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.3
• LOG S: -2.69
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4