N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 636139
• 分子式: C18H16F2N4O
• 平均质量: 342.3426464
• 单一同位素质量: 342.12921759
• SMILES: c1(c(ncnc1C)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNc1ncnc(c1C)C
• InChI: InChI=1S/C18H16F2N4O/c1-11-12(2)23-10-24-17(11)22-9-13-4-3-7-21-18(13)25-14-5-6-15(19)16(20)8-14/h3-8,10H,9H2,1-2H3,(H,22,23,24)
• InChIKey: MMVUSBJKVYFFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5,6-dimethylpyrimidin-4-amine
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.425625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1239772
• LogD (pH = 7.4): 3.6357229
• Log P: 3.648712
• 摩尔折射率: 92.3051 cm^3
• 极化性: 33.441475 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: 3.55
• LOG S: -4.73
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5