5-ethyl-N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 840821
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1c(c(cnc1N)CC)NCc1cc(no1)c1cc(F)ccc1
• Canonical SMILES: CCc1cnc(nc1NCc1onc(c1)c1cccc(c1)F)N
• InChI: InChI=1S/C16H16FN5O/c1-2-10-8-20-16(18)21-15(10)19-9-13-7-14(22-23-13)11-4-3-5-12(17)6-11/h3-8H,2,9H2,1H3,(H3,18,19,20,21)
• InChIKey: YKCVZPIGHYYORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-{[3-(3-fluorophenyl)isoxazol-5-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.445065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8645121
• LogD (pH = 7.4): 2.9378152
• Log P: 3.1096184
• 摩尔折射率: 88.4309 cm^3
• 极化性: 32.451214 Å^3
• 极化表面积: 89.86 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: 2.67
• LOG S: -3.31
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 5