N-ethyl-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 685911
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H26N6/c1-2-22-21-23-11-16(12-24-21)14-27-10-6-9-18(15-27)20-19(13-25-26-20)17-7-4-3-5-8-17/h3-5,7-8,11-13,18H,2,6,9-10,14-15H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: OKZGCHRJFSGNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.388685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28674108
• LogD (pH = 7.4): 1.4609087
• Log P: 2.605707
• 摩尔折射率: 111.6183 cm^3
• 极化性: 42.508587 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.84
• LOG S: -3.26
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6