[(2-ethylpyrimidin-5-yl)methyl]({[2-(2-fluorophenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 474480
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(Oc2c(F)cccc2)c(CNCc2cnc(nc2)CC)cccn1
• Canonical SMILES: CCc1ncc(cn1)CNCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O/c1-2-18-23-11-14(12-24-18)10-21-13-15-6-5-9-22-19(15)25-17-8-4-3-7-16(17)20/h3-9,11-12,21H,2,10,13H2,1H3
• InChIKey: QOJWJTYNNAONCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl]({[2-(2-fluorophenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl]({[2-(2-fluorophenoxy)pyridin-3-yl]methyl})amine
• 别名: 1-(2-ethyl-5-pyrimidinyl)-N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2787375
• LogD (pH = 7.4): 2.9756885
• Log P: 3.4486291
• 摩尔折射率: 94.448 cm^3
• 极化性: 36.02615 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 1.79
• LOG S: -4.28
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6