2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 413163
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(ccn1)N)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1nccc(n1)N
• InChI: InChI=1S/C19H22N6/c1-13-4-6-14(7-5-13)16-11-22-24-18(16)15-3-2-10-25(12-15)19-21-9-8-17(20)23-19/h4-9,11,15H,2-3,10,12H2,1H3,(H,22,24)(H2,20,21,23)
• InChIKey: YTDYVORNAVTVDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.95935
• LogD (pH = 7.4): 3.035352
• Log P: 3.221721
• 摩尔折射率: 102.6169 cm^3
• 极化性: 38.339634 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.25
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3