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

• ChemBase编号: 771076
• 分子式: C22H27FN6
• 平均质量: 394.4883832
• 单一同位素质量: 394.22812311
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)NC(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN6/c1-15(2)27-22-24-11-16(12-25-22)14-29-8-6-17(7-9-29)21-20(13-26-28-21)18-4-3-5-19(23)10-18/h3-5,10-13,15,17H,6-9,14H2,1-2H3,(H,26,28)(H,24,25,27)
• InChIKey: UPLKSHXUVGGKSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.319156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55345374
• LogD (pH = 7.4): 2.3260891
• Log P: 3.1234272
• 摩尔折射率: 116.3523 cm^3
• 极化性: 43.968227 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: 2.8
• LOG S: -3.46
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6