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

• ChemBase编号: 524255
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN6/c1-2-23-21-24-10-15(11-25-21)13-28-9-3-4-17(14-28)20-19(12-26-27-20)16-5-7-18(22)8-6-16/h5-8,10-12,17H,2-4,9,13-14H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: YLPATLTYFBSEKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12163772
• LogD (pH = 7.4): 1.6308187
• Log P: 2.748409
• 摩尔折射率: 111.8347 cm^3
• 极化性: 42.12264 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: 2.77
• LOG S: -3.33
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6