N4-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 395609
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: n1c(nc(cc1NCc1c(Oc2c(c(c(cc2)C)F)F)nccc1)C)N
• Canonical SMILES: Cc1cc(NCc2cccnc2Oc2ccc(c(c2F)F)C)nc(n1)N
• InChI: InChI=1S/C18H17F2N5O/c1-10-5-6-13(16(20)15(10)19)26-17-12(4-3-7-22-17)9-23-14-8-11(2)24-18(21)25-14/h3-8H,9H2,1-2H3,(H3,21,23,24,25)
• InChIKey: FEMHHCRMMYJFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-6-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.039602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6416844
• LogD (pH = 7.4): 2.7308872
• Log P: 3.498572
• 摩尔折射率: 96.9515 cm^3
• 极化性: 34.6033 Å^3
• 极化表面积: 85.95 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: 2
• Log P: 3.55
• LOG S: -5.45
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5