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

• ChemBase编号: 590271
• 分子式: C17H14F2N4O
• 平均质量: 328.3160664
• 单一同位素质量: 328.11356753
• SMILES: c1(c(Oc2c(CNc3ncccn3)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNc1ncccn1
• InChI: InChI=1S/C17H14F2N4O/c1-11-5-6-13(15(19)14(11)18)24-16-12(4-2-7-20-16)10-23-17-21-8-3-9-22-17/h2-9H,10H2,1H3,(H,21,22,23)
• InChIKey: HJJMQBBJXUCVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5984774
• LogD (pH = 7.4): 3.60163
• Log P: 3.6016703
• 摩尔折射率: 87.3461 cm^3
• 极化性: 31.69181 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: 3.06
• LOG S: -5.26
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5