N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 792594
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O/c1-2-20-18-21-11-15(12-22-18)17(25)24-8-6-23(7-9-24)13-14-4-3-5-16(19)10-14/h3-5,10-12H,2,6-9,13H2,1H3,(H,20,21,22)
• InChIKey: HBYNSQYQMADVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(3-fluorobenzyl)piperazin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9184387
• LogD (pH = 7.4): 1.5517186
• Log P: 1.5703946
• 摩尔折射率: 97.3616 cm^3
• 极化性: 35.473907 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5