6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 571759
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(ncn2)N)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C19H22N6/c1-13-3-2-4-15(9-13)16-11-23-24-19(16)14-5-7-25(8-6-14)18-10-17(20)21-12-22-18/h2-4,9-12,14H,5-8H2,1H3,(H,23,24)(H2,20,21,22)
• InChIKey: XEAZYOOMASKDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.456785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5560155
• LogD (pH = 7.4): 2.87815
• Log P: 3.0958357
• 摩尔折射率: 103.0832 cm^3
• 极化性: 38.336533 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: 3.31
• LOG S: -4.46
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3