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

• ChemBase编号: 674059
• 分子式: C18H24FN5
• 平均质量: 329.4150632
• 单一同位素质量: 329.20157401
• SMILES: c1(ncc(CN2CCN(Cc3cc(F)ccc3)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN5/c1-2-20-18-21-11-16(12-22-18)14-24-8-6-23(7-9-24)13-15-4-3-5-17(19)10-15/h3-5,10-12H,2,6-9,13-14H2,1H3,(H,20,21,22)
• InChIKey: JVVWCULRNPTVJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34505028
• LogD (pH = 7.4): 1.9262251
• Log P: 2.213799
• 摩尔折射率: 97.0325 cm^3
• 极化性: 35.97266 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 3.2
• LOG S: -3.33
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6