[(4-fluorophenyl)methyl]({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 863320
• 分子式: C23H20FN5
• 平均质量: 385.4368032
• 单一同位素质量: 385.17027389
• SMILES: c1(ncc(CN(Cc2ccc(F)cc2)Cc2ccncc2)cn1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccncc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C23H20FN5/c24-21-6-4-18(5-7-21)15-29(16-19-8-11-25-12-9-19)17-20-13-27-23(28-14-20)22-3-1-2-10-26-22/h1-14H,15-17H2
• InChIKey: OKIDTUYCDJEWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)(pyridin-4-ylmethyl)[(2-pyridin-2-ylpyrimidin-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4737976
• LogD (pH = 7.4): 3.738957
• Log P: 3.8482747
• 摩尔折射率: 121.4319 cm^3
• 极化性: 42.914745 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.86
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 7