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

• ChemBase编号: 751093
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN6O/c1-2-23-21-24-10-16(11-25-21)20(29)28-9-3-4-15(13-28)19-18(12-26-27-19)14-5-7-17(22)8-6-14/h5-8,10-12,15H,2-4,9,13H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: OVXXSVMKQKDXIL-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]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.323966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.104851
• LogD (pH = 7.4): 2.1050026
• Log P: 2.1050045
• 摩尔折射率: 112.1638 cm^3
• 极化性: 41.681877 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.37
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5