2-ethyl-4-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyrimidine

• ChemBase编号: 315410
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(nc(nc(c1)C)CC)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1nc(C)cc(n1)N1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C17H25N5/c1-4-13-10-18-21-17(13)14-7-6-8-22(11-14)16-9-12(3)19-15(5-2)20-16/h9-10,14H,4-8,11H2,1-3H3,(H,18,21)
• InChIKey: RJADNZKDIZTYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyrimidine
• IUPAC传统名: 2-ethyl-4-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-methylpyrimidine
• 别名: 2-ethyl-4-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.422238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2482378
• LogD (pH = 7.4): 3.4640663
• Log P: 3.568752
• 摩尔折射率: 91.2781 cm^3
• 极化性: 33.44841 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.01
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4