[(4-fluorophenyl)methyl]({imidazo[1,2-a]pyrimidin-6-ylmethyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 496615
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c12n(cc(cn1)CN(Cc1ccc(F)cc1)CC1OCCC1)ccn2
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cnc2n(c1)ccn2)CC1CCCO1
• InChI: InChI=1S/C19H21FN4O/c20-17-5-3-15(4-6-17)11-23(14-18-2-1-9-25-18)12-16-10-22-19-21-7-8-24(19)13-16/h3-8,10,13,18H,1-2,9,11-12,14H2
• InChIKey: ZQSLBUITMSOAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({imidazo[1,2-a]pyrimidin-6-ylmethyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({imidazo[1,2-a]pyrimidin-6-ylmethyl})(oxolan-2-ylmethyl)amine
• 别名: (4-fluorobenzyl)(imidazo[1,2-a]pyrimidin-6-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07193136
• LogD (pH = 7.4): 1.6982656
• Log P: 2.0344558
• 摩尔折射率: 96.416 cm^3
• 极化性: 36.032944 Å^3
• 极化表面积: 42.66 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: 0
• Log P: 2.48
• LOG S: -2.79
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6