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

• ChemBase编号: 689774
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)NCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H25FN6/c1-2-23-21-24-11-15(12-25-21)14-28-8-6-16(7-9-28)20-19(13-26-27-20)17-4-3-5-18(22)10-17/h3-5,10-13,16H,2,6-9,14H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: IWSMIJADBSWOQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13583162
• LogD (pH = 7.4): 1.9085176
• Log P: 2.7068522
• 摩尔折射率: 111.9335 cm^3
• 极化性: 42.12563 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: 2.45
• LOG S: -3.06
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6