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

• ChemBase编号: 613601
• 分子式: C18H16F2N4O
• 平均质量: 342.3426464
• 单一同位素质量: 342.12921759
• SMILES: n1c(c(cnc1C)C)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNc1nc(C)ncc1C
• InChI: InChI=1S/C18H16F2N4O/c1-11-9-22-12(2)24-17(11)23-10-13-4-3-7-21-18(13)25-16-6-5-14(19)8-15(16)20/h3-9H,10H2,1-2H3,(H,22,23,24)
• InChIKey: RASWUSTWCPSTER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.509268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3540893
• LogD (pH = 7.4): 4.079412
• Log P: 4.1053996
• 摩尔折射率: 92.338 cm^3
• 极化性: 33.44475 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: 3.33
• LOG S: -4.54
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5