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

• ChemBase编号: 865938
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c(c(nc(c1C)C)C)CNCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Cc1nc(C)c(nc1CNCc1cccnc1Oc1ccccc1F)C
• InChI: InChI=1S/C20H21FN4O/c1-13-14(2)25-18(15(3)24-13)12-22-11-16-7-6-10-23-20(16)26-19-9-5-4-8-17(19)21/h4-10,22H,11-12H2,1-3H3
• InChIKey: ZHSXXKFUYGVKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• 别名: 1-[2-(2-fluorophenoxy)-3-pyridinyl]-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78867155
• LogD (pH = 7.4): 2.1640356
• Log P: 2.3160796
• 摩尔折射率: 97.4709 cm^3
• 极化性: 37.712254 Å^3
• 极化表面积: 59.93 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.69
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6