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

• ChemBase编号: 569836
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cnc(nc2)NCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H23FN6O/c1-2-23-21-24-11-16(12-25-21)20(29)28-8-6-14(7-9-28)19-18(13-26-27-19)15-4-3-5-17(22)10-15/h3-5,10-14H,2,6-9H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: CJPZESFMXMRUFW-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]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.963195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.063295
• LogD (pH = 7.4): 2.0634458
• Log P: 2.063448
• 摩尔折射率: 112.2626 cm^3
• 极化性: 41.6847 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: 1.59
• LOG S: -3.43
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5