4-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 432113
• 分子式: C17H25ClN6
• 平均质量: 348.8736
• 单一同位素质量: 348.18292251
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(c2nc(nc(c2)CCC)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H25ClN6/c1-4-5-14-10-16(20-13(3)19-14)24-8-6-23(7-9-24)11-15-17(18)12(2)21-22-15/h10H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: LSCGGYOXRNIOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5350263
• LogD (pH = 7.4): 3.052152
• Log P: 3.1543052
• 摩尔折射率: 99.5321 cm^3
• 极化性: 36.965927 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.27
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5