4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methyl-5-propylpyrimidine

• ChemBase编号: 546184
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(nc(ncc1CCC)C)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)c1[nH]ncc1CC)C
• InChI: InChI=1S/C18H27N5/c1-4-6-16-11-19-13(3)21-18(16)23-9-7-15(8-10-23)17-14(5-2)12-20-22-17/h11-12,15H,4-10H2,1-3H3,(H,20,22)
• InChIKey: WWDFYWDXBCKTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-methyl-5-propylpyrimidine
• 别名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.499607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3625298
• LogD (pH = 7.4): 3.9944346
• Log P: 4.014022
• 摩尔折射率: 96.4017 cm^3
• 极化性: 35.2918 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.56
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5