{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 471932
• 分子式: C18H16F2N4OS
• 平均质量: 374.4076464
• 单一同位素质量: 374.10128859
• SMILES: c1(Oc2c(cc(cc2)F)F)c(CNCc2cnc(nc2)SC)cccn1
• Canonical SMILES: CSc1ncc(cn1)CNCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H16F2N4OS/c1-26-18-23-9-12(10-24-18)8-21-11-13-3-2-6-22-17(13)25-16-5-4-14(19)7-15(16)20/h2-7,9-10,21H,8,11H2,1H3
• InChIKey: QHMKZBHPEFTOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[2-(2,4-difluorophenoxy)-3-pyridinyl]-N-{[2-(methylthio)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6718631
• LogD (pH = 7.4): 3.3510752
• Log P: 3.8020368
• 摩尔折射率: 98.118 cm^3
• 极化性: 37.042747 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: 2.1
• LOG S: -4.94
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6