4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 480923
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2nc(nc(c2)CCC)C)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C19H30N6/c1-5-7-16-12-19(22-15(4)21-16)25-10-8-24(9-11-25)13-17-14(3)20-18(6-2)23-17/h12H,5-11,13H2,1-4H3,(H,20,23)
• InChIKey: JLRSDIUTJMJKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.463408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3852558
• LogD (pH = 7.4): 2.6905918
• Log P: 2.9840238
• 摩尔折射率: 103.0623 cm^3
• 极化性: 38.66679 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.83
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6