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

• ChemBase编号: 695972
• 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(c2nc(ncc2)N)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H22N6/c1-13-3-2-4-15(11-13)16-12-22-24-18(16)14-6-9-25(10-7-14)17-5-8-21-19(20)23-17/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,22,24)(H2,20,21,23)
• InChIKey: DDOPRMPULXVWHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8630434
• LogD (pH = 7.4): 2.9312701
• Log P: 3.1801643
• 摩尔折射率: 102.7157 cm^3
• 极化性: 38.340706 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: 3.34
• LOG S: -4.49
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3