4-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-2-methyl-5-propylpyrimidine

• ChemBase编号: 653290
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H32N6/c1-6-7-16-13-21-15(2)22-19(16)26-10-8-25(9-11-26)14-17-12-18(24-23-17)20(3,4)5/h12-13H,6-11,14H2,1-5H3,(H,23,24)
• InChIKey: PAYFITKOBILDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0371616
• LogD (pH = 7.4): 4.1743436
• Log P: 4.2080083
• 摩尔折射率: 108.7033 cm^3
• 极化性: 40.5784 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: 3.35
• LOG S: -3.65
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6