5-fluoro-2-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 411646
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(N2CCN(Cc3cc(ccc3OC)C(C)C)CC2)ncc(cn1)F
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ncc(cn1)F)C(C)C
• InChI: InChI=1S/C19H25FN4O/c1-14(2)15-4-5-18(25-3)16(10-15)13-23-6-8-24(9-7-23)19-21-11-17(20)12-22-19/h4-5,10-12,14H,6-9,13H2,1-3H3
• InChIKey: KEBVPWXNOQJXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-{4-[(5-isopropyl-2-methoxyphenyl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-fluoro-2-[4-(5-isopropyl-2-methoxybenzyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1880176
• LogD (pH = 7.4): 3.5093806
• Log P: 3.638198
• 摩尔折射率: 98.63 cm^3
• 极化性: 36.89804 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.72
• LOG S: -3.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5