4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 761183
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(ncc(c1)c1nc(ncc1)NC1CCN(CC1)C)c1c(C)cccc1
• Canonical SMILES: CN1CCC(CC1)Nc1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H24N6/c1-15-5-3-4-6-19(15)26-14-16(13-22-26)18-7-10-21-20(24-18)23-17-8-11-25(2)12-9-17/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3,(H,21,23,24)
• InChIKey: WQFRCIZIHNGGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methylphenyl)pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.015064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.00921923
• LogD (pH = 7.4): 1.7667081
• Log P: 2.8604214
• 摩尔折射率: 106.4803 cm^3
• 极化性: 41.375397 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.65
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4