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

• ChemBase编号: 451171
• 分子式: C16H12F2N4O
• 平均质量: 314.2894864
• 单一同位素质量: 314.09791746
• SMILES: c1(c(CNc2ncccn2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNc1ncccn1
• InChI: InChI=1S/C16H12F2N4O/c17-13-5-4-12(9-14(13)18)23-15-11(3-1-6-19-15)10-22-16-20-7-2-8-21-16/h1-9H,10H2,(H,20,21,22)
• InChIKey: YMYSBSWJROECRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyrimidin-2-amine
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.498028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0850453
• LogD (pH = 7.4): 3.0882084
• Log P: 3.088249
• 摩尔折射率: 82.3049 cm^3
• 极化性: 29.936083 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.92
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5